version2

README.md

@@ -1,6 +1,14 @@
-# ptychoScopy
+-------------------------------------------------------------------------------
+				ptychoScopy
+-------------------------------------------------------------------------------
 
-Jupyter based interactive data acquisition tool designed for appropriate ptychographic experimental setup and data collection. It computes nessesary characteristics which play crutial role in final data reconstruction. You can chose of **Direct methods** (mainly Single Side Band ptychography) or **Iterative reconstruction** which takes probe defocus into account. 
-With this tool, you can check for probe CTF, scanning step size, probe overlap, detector camera length a proper angular range collection, reconstructed probe size and many more.
+Jupyter Notebook/Lab based interactive data acquisition tool designed for appropriate
+ptychographic data collection. It consists of SSB (Single Side Band ptychography)
+or full-field ITR (iterative reconstruction methods) tabs where method related charts
+may be found. With this tool, you can check the probe CTF, scanning step size, probe
+overlap, illumination uniformity, detector camera length a proper angular range collection,
+reconstructed probe size and many more. For in-detail intructions visit GitLab repository.
 
-More info including step by step instructions can be found in Wiki.
+Calibration file can be found in 'ptychoscopy/calibrations.xlsx' 
+
+To start, open the file 'ptychoScopy.ipynb'

ptychoscopy/pty.py

@@ -0,0 +1,504 @@
+### Packages import
+import numpy as np
+from copy import deepcopy
+from pandas import read_excel
+import scipy.constants as cons
+from ptychoscopy import pty
+
+
+
+def get_versions():
+	""" 
+	--------------------------------------------------------------
+	Show versions of the used packages.
+	--------------------------------------------------------------
+	Inputs: 
+	none
+	"""
+	import sys
+	print (sys.version)
+	import openpyxl
+	print("Openpyxl version ", openpyxl.__version__)
+	import numpy as np
+	print("Numpy version ", np.__version__)
+	import scipy
+	print("Scipy version ", scipy.__version__)
+	import plotly
+	print("Plotly version ", plotly.__version__)
+	import pandas
+	print("Pandas version ", pandas.__version__)
+	import IPython
+	print("IPython version ", IPython.__version__)
+	import ipywidgets
+	print("Ipywidgets version ", ipywidgets.__version__)
+
+	try:
+		import abtem
+		print("abTEM version ", abtem.__version__)
+	except:
+		print("abTEM not available ")
+	return
+
+def get_omegas():
+    """ 
+    --------------------------------------------------------------------
+    Loads x-axis in multiplications of probe semi-angle for iterative
+    CTF curves from sheet called "CTF" ("CTF" row).
+    --------------------------------------------------------------------
+    Inputs: 
+        calib ... path to the calibration file
+    """
+    excel_data = read_excel(r'ptychoscopy/calibrations.xlsx',sheet_name='CTF')
+    excel_lin = list((excel_data[excel_data.CTF.isin(["CTF"])]))
+    omegas = excel_lin[1::]
+    return omegas
+
+def get_ctf(element):
+    """ 
+    --------------------------------------------------------------------
+    Loads iterative CTF curve for chosen element from sheet called "CTF"
+    ("chosen element" row).
+    --------------------------------------------------------------------
+    Inputs: 
+        calib   ... path to the calibration file
+        element ... name of the chosen CTF profile
+    """
+    excel_data = read_excel(r'ptychoscopy/calibrations.xlsx', sheet_name='CTF', header = 0)
+    excel_line = np.array(excel_data[excel_data.CTF.isin([element])])
+    ctf = excel_line[0]
+    ctf = ctf[1::]
+    return ctf
+
+def get_wavelength(beam):
+    """ 
+    --------------------------------------------------------------------
+    Computes relativistic electron wavelength.
+    --------------------------------------------------------------------
+    Inputs: 
+        calib ... path to the calibration file
+        beam  ... beam energy
+    Outputs:
+        wavelength ... electron wavelength in m
+    """
+    wavelength = cons.h/np.sqrt(2*cons.electron_mass*cons.elementary_charge*beam*1e3*(1+((cons.elementary_charge*beam*1e3)/(2*cons.electron_mass*cons.speed_of_light**2))))
+    return wavelength
+
+def get_fov(mag):
+    """ 
+    --------------------------------------------------------------------
+    Loads field of view at 1x magnification and computes field of view 
+    at given magnification.
+    --------------------------------------------------------------------
+    Inputs: 
+        calib ... path to the calibration file
+        mag   ... image magnification in millions
+    Outputs:
+        fov   ... field of view in nm
+    """
+ 
+    FoVat1x = [str(e) for e in list(read_excel(r'ptychoscopy/calibrations.xlsx',sheet_name='Ranges').FoVat1x)]
+    FoVat1x = np.array([x for x in FoVat1x  if x != 'nan']).astype(float)
+    FoVat1x = FoVat1x.item()
+    fov = FoVat1x/(mag*1e6)
+    return fov
+
+def get_angle(aperture):
+    """ 
+    --------------------------------------------------------------------
+    Loads probe semi-angle of the chosen aperture.
+    --------------------------------------------------------------------
+    Inputs: 
+        calib ... path to the calibration file
+        aperture ... probe defining aperture name
+    Outputs:
+        angle   ... probe semi-angle in mrad
+    """
+    excel_data = read_excel(r'ptychoscopy/calibrations.xlsx', sheet_name='Probes',header=0)
+    excel_line = excel_data[excel_data.Probe.isin(['SemiAngle'])]
+    angle = excel_line[aperture]
+    angle = np.array(angle).item()
+    return angle
+
+def get_angle_corr(aperture):
+    """ 
+    --------------------------------------------------------------------
+    Loads corrected probe semi-angle of the chosen aperture.
+    --------------------------------------------------------------------
+    Inputs: 
+        calib ... path to the calibration file
+        aperture ... probe defining aperture name
+    Outputs:
+        angle_corr   ... corrected probe semi-angle in mrad
+    """
+    excel_data = read_excel(r'ptychoscopy/calibrations.xlsx', sheet_name='Probes',header=0)
+    excel_line = excel_data[excel_data.Probe.isin(['SemiAngleCorr'])]
+    angle_corr = excel_line[aperture]
+    angle_corr = np.array(angle_corr).item()
+    return angle_corr
+
+def get_current(probe, aperture):
+    """ 
+    --------------------------------------------------------------------
+    Loads probe current for chosen probe size and aperture.
+    --------------------------------------------------------------------
+    Inputs: 
+        calib ... path to the calibration file
+        probe ... chosen probe name
+        aperture ... probe defining aperture name
+    Outputs:
+        current ... probe current in pA
+    """
+    excel_data = read_excel(r'ptychoscopy/calibrations.xlsx', sheet_name='Probes',header=0)
+    excel_line = excel_data[excel_data.Probe.isin([probe])]
+    current = excel_line[aperture]
+    current = np.array(current).item()
+    return current
+
+def get_pixel_angle(cl, camera, binning):
+    """ 
+    --------------------------------------------------------------------
+    Loads and computes probe current for chosen probe size and aperture.
+    --------------------------------------------------------------------
+    Inputs: 
+        calib  ... path to the calibration file
+        cl     ... chosen nominal camera length
+        camera ... chosen camera type
+        binning... chosen camera binning
+    Outputs:
+        pixel_angle ... single pixel cover angle in mrad
+    """
+    excel_data = read_excel(r'ptychoscopy/calibrations.xlsx',sheet_name='Pixel',header=0)
+    excel_line = excel_data[excel_data.NominalCL.isin([cl])]
+    pixel_angle = excel_line[camera]
+    pixel_angle = np.array(pixel_angle).item()
+    pixel_angle = pixel_angle*binning
+    return pixel_angle
+
+def get_cl_detector(cl, detector):
+    """ 
+    --------------------------------------------------------------------
+    Loads effective camera length.
+    --------------------------------------------------------------------
+    Inputs: 
+        calib  ... path to the calibration file
+        cl     ... chosen nominal camera length
+        detector ... chosen detector type
+    Outputs:
+        cl_detector ... efective camera length of detector in cm
+    """
+    excel_data = read_excel(r'ptychoscopy/calibrations.xlsx',sheet_name='Camera_length')
+    excel_line = excel_data[excel_data.NominalCL.isin([cl])]
+    cl_detector = excel_line[detector]
+    cl_detector = cl_detector.item()
+    return cl_detector
+
+def get_aq_frec(dwell_time):
+    """ 
+    --------------------------------------------------------------------
+    Compute acquisition frame rate from dwell time.
+    --------------------------------------------------------------------
+    Inputs: 
+        dwell_time ... beam position dwell time in us
+    Outputs:
+        aq_frec ... detection frame rate in kHz
+    """
+    aq_frec = 1000/dwell_time
+    return aq_frec   
+
+def get_step_size(fov, matrix):
+    """ 
+    --------------------------------------------------------------------
+    Compute scanning step size.
+    --------------------------------------------------------------------
+    Inputs: 
+        matrix ... number of beam positions in scanning matrix
+    Outputs:
+        step_size ... detection frame rate in nm
+    """
+    step_size = fov/(matrix-1)
+    return step_size
+
+def get_step_correction(): 
+    """ 
+    --------------------------------------------------------------------
+    Load scanning correction coefficient.
+    --------------------------------------------------------------------
+    Inputs: 
+        calib  ... path to the calibration file
+    Outputs:
+        step_correction ... scaling factor
+    """
+    step_correction = [str(e) for e in list(read_excel(r'ptychoscopy/calibrations.xlsx',sheet_name='Ranges').StepSizeCorr)]
+    step_correction = np.array([x for x in step_correction  if x != 'nan']).astype(float)
+    step_correction = step_correction.item()
+    return step_correction
+
+def get_beam_diameter(aperture, defocus, angle_corr):
+    """ 
+    --------------------------------------------------------------------
+    Computes geometrical beam diameter.
+    --------------------------------------------------------------------
+    Inputs: 
+        calib    ... path to the calibration file
+        aperture ... probe defining aperture name
+        defocus  ... introduced beam defocus in nm
+    Outputs:
+        beam_diameter ... beam diameter in nm
+    """
+    excel_data = read_excel(r'ptychoscopy/calibrations.xlsx', sheet_name='Probes')
+    excel_line = excel_data[excel_data.Probe.isin(['Def0Diameter'])]
+    beam_0_diameter = np.array([excel_line[aperture]]).astype(float)
+    beam_0_diameter = beam_0_diameter.item()
+    beam_diameter = 2*defocus*np.tan(angle_corr/1000)+beam_0_diameter
+    return beam_diameter
+
+def get_0beam_diameter(aperture):
+    """ 
+    --------------------------------------------------------------------
+    Computes geometrical beam diameter at 0 nm defocus.
+    --------------------------------------------------------------------
+    Inputs: 
+        calib    ... path to the calibration file
+        aperture ... probe defining aperture name
+    Outputs:
+        beam_0_diameter ... beam diameter in nm
+    """
+    excel_data = read_excel(r'ptychoscopy/calibrations.xlsx', sheet_name='Probes')
+    excel_line = excel_data[excel_data.Probe.isin(['Def0Diameter'])]
+    beam_0_diameter = np.array([excel_line[aperture]]).astype(float)
+    beam_0_diameter = beam_0_diameter.item()
+    return beam_0_diameter
+
+def get_detector(camera, binning):
+    """ 
+    --------------------------------------------------------------------
+    Loads detection array size toghether with pixel size and computes
+    effective pixel size (inluding binning).
+    --------------------------------------------------------------------
+    Inputs: 
+        calib   ... path to the calibration file
+        camera  ... detector name
+        binning ... applied diffraction pattern binning
+    Outputs:
+        num_pixels ... number of pixel in detection array
+        size_pixel ... detection pixel size in um
+    """
+    excel_data = read_excel(r'ptychoscopy/calibrations.xlsx', sheet_name='Detector')
+    excel_line = excel_data[excel_data.Type.isin(['Array'])]
+    num_pixels = np.array([excel_line[camera]]).astype(float)
+    num_pixels = num_pixels.item()
+    num_pixels = num_pixels/binning
+    excel_line = excel_data[excel_data.Type.isin(['RealSize'])]
+    size_pixel = excel_line[camera]
+    size_pixel = size_pixel.item()
+    size_pixel = size_pixel*binning
+    return num_pixels, size_pixel  
+
+def get_pixel_covers(camera, binning): 
+    """ 
+    --------------------------------------------------------------------
+    Computes effective single detection pixel cover angle.
+    --------------------------------------------------------------------
+    Inputs: 
+        calib   ... path to the calibration file
+        camera  ... detector name
+        binning ... applied diffraction pattern binning
+    Outputs:
+        pixel_covers ... effective pixel cover angle in mrad
+    """
+    excel_data = read_excel(r'ptychoscopy/calibrations.xlsx', sheet_name='Pixel')
+    pixel_covers = list(excel_data[camera])
+    pixel_covers = [str(e) for e in pixel_covers]
+    pixel_covers = [x for x in pixel_covers if x != 'nan']
+    pixel_covers = [float(e) for e in pixel_covers]  
+    pixel_covers = np.array(pixel_covers)
+    pixel_covers = pixel_covers*binning
+    return pixel_covers
+
+def get_pumping_apertures():  
+    """ 
+    --------------------------------------------------------------------
+    Load differencial pumping aperture caused maximal detection angle
+    limitation for all camera lengths.
+    --------------------------------------------------------------------
+    Inputs: 
+        calib   ... path to the calibration file
+    Outputs:
+        pump_apert ... maximal detected angles in mrad for all camera lengths
+    """
+    excel_data = read_excel(r'ptychoscopy/calibrations.xlsx',sheet_name='Camera_length')
+    pump_apert = [str(e) for e in list(excel_data.PAAR)]
+    pump_apert = [x for x in pump_apert if x != 'nan']
+    pump_apert = [float(e) for e in pump_apert]
+    return pump_apert   
+
+def get_ssb_ctf():
+    """ 
+    --------------------------------------------------------------------
+    Computes SSB CTF.
+    --------------------------------------------------------------------
+    Inputs: 
+        none
+    Outputs:
+        omega ... scattering angle from 0 to 2 alpha
+        pctf ... ssb ctf
+    """
+    omega = np.linspace(1e-6,2,100)
+    p = np.arccos(np.minimum(1,omega))
+    p[np.isnan(p)] = 0
+    p2 = 1-(omega**2)
+    p2[p2 <0] = 0
+    p3 = omega*np.sqrt(p2)
+    p3[np.isnan(p3)] = 0
+    pctf = (2/cons.pi)*(np.arccos(omega/2)-p+p3-(omega/2*np.sqrt(1-(omega/2)**2)))
+    return omega, pctf
+
+def get_cl4ssb(detector_cover_a_all, camera, which):
+    """ 
+    --------------------------------------------------------------------
+    Computes maximal camera length for SSB.
+    --------------------------------------------------------------------
+    Inputs: 
+        detector_cover_a_all ... detector cover in alfa for all camera lengths
+    Outputs:
+        ssb_cl ... maximal recommended camera length
+        kolik  ... covered alfa of minimal detector cover
+    """
+    ssb_cl = deepcopy(detector_cover_a_all)
+    ssb_cl[ssb_cl<1] = "nan"
+    ssb_cl = np.nanmin(ssb_cl)
+    kde = np.array(np.where(ssb_cl == detector_cover_a_all)).item()
+    kolik = np.array(detector_cover_a_all[kde]) 
+    cl_all = load_cameralengths(camera, which)
+    ssb_cl = np.array(cl_all[kde])
+    return ssb_cl, kolik
+
+
+
+
+def load_elements():
+	""" 
+	--------------------------------------------------------------------
+    Loads names of various phase contrast transfer functions from sheet
+	called "CTF" ("CTF" column).
+    --------------------------------------------------------------------
+    Inputs: 
+    calib ... path to the calibration file
+    """
+	excel_data = read_excel(r'ptychoscopy/calibrations.xlsx', sheet_name='CTF')
+	elements = [str(e) for e in list(excel_data.CTF)]
+	elements = [x for x in elements if x != 'nan']
+	return elements
+
+def load_apertures():
+    """ 
+    --------------------------------------------------------------------
+    Loads aperture names from sheet called "Probes" ("Probe" row).
+    --------------------------------------------------------------------
+    Inputs: 
+        calib ... path to the calibration file
+    """
+    excel_data = read_excel(r'ptychoscopy/calibrations.xlsx', sheet_name='Probes')
+    excel_lin = list((excel_data[excel_data.Probe.isin(["Probe"])]))
+    apertures = excel_lin[1::]
+    return apertures
+
+def load_detectors():
+    """ 
+    --------------------------------------------------------------------
+    Loads detector names from sheet called "Detector" ("Type" row).
+    --------------------------------------------------------------------
+    Inputs: 
+        calib ... path to the calibration file
+    """
+    excel_data = read_excel(r'ptychoscopy/calibrations.xlsx', sheet_name='Detector')
+    excel_lin = list((excel_data[excel_data.Type.isin(["Type"])]))
+    detectors = excel_lin[1::]
+    return detectors
+
+def load_probes():
+    """ 
+    --------------------------------------------------------------------
+    Loads probe size names from sheet called "Probes" ("Probe" column).
+    --------------------------------------------------------------------
+    Inputs: 
+        calib ... path to the calibration file
+    """
+    probes = list(read_excel(r'ptychoscopy/calibrations.xlsx', sheet_name='Probes').Probe)
+    probes = probes[3::] # from fifth row
+    return probes
+
+def load_magnifications():
+    """ 
+    --------------------------------------------------------------------
+    Loads list of possible magnifications in millions from sheet called
+    "Ranges" ("Magnification" column).
+    --------------------------------------------------------------------
+    Inputs: 
+        calib ... path to the calibration file
+    """
+    excel_data = read_excel(r'ptychoscopy/calibrations.xlsx',sheet_name='Ranges')
+    magnifications = list(excel_data.Magnification)
+    return magnifications
+
+def load_energies():
+    """ 
+    --------------------------------------------------------------------
+    Loads list of possible beam energies in keV from sheet called
+    "Ranges" ("BeamEnergy" column).
+    --------------------------------------------------------------------
+    Inputs: 
+        calib ... path to the calibration file
+    """
+    excel_data = read_excel(r'ptychoscopy/calibrations.xlsx',sheet_name='Ranges')
+    energies = [str(e) for e in list(excel_data.BeamEnergy)]
+    energies = [x for x in energies if x != 'nan']
+    energies = [int(float(e)) for e in energies]
+    return energies
+
+def load_mappings():
+    """ 
+    --------------------------------------------------------------------
+    Loads list of possible scanning matricies from sheet called "Ranges"
+    ("Mapping" column).
+    --------------------------------------------------------------------
+    Inputs: 
+        calib ... path to the calibration file
+    """
+    excel_data = read_excel(r'ptychoscopy/calibrations.xlsx',sheet_name='Ranges')
+    mappings = [str(e) for e in list(excel_data.Mapping)]
+    mappings = [x for x in mappings if x != 'nan']
+    mappings = [int(float(e)) for e in mappings]
+    return mappings
+
+def load_dwelltimes():
+    """ 
+    --------------------------------------------------------------------
+    Loads list of possible dwell times in us from sheet called "Ranges"
+    ("DwellTime" column).
+    --------------------------------------------------------------------
+    Inputs: 
+        calib ... path to the calibration file
+    """
+    excel_data = read_excel(r'ptychoscopy/calibrations.xlsx',sheet_name='Ranges')
+    dwelltimes = [str(e) for e in list(excel_data.DwellTime)]
+    dwelltimes = [x for x in dwelltimes if x != 'nan']
+    dwelltimes = [int(float(e)) for e in dwelltimes]            
+    return dwelltimes  
+
+def load_cameralengths(camera, which): 
+    """ 
+    --------------------------------------------------------------------
+    Loads list of possible nominal camera lengths in cm from sheet
+    called "Pixel" ("NominalCL" column).
+        --------------------------------------------------------------------
+    Inputs: 
+        calib ... path to the calibration file
+    """
+    match which:
+        case "nominal":
+            cameralengths = list(read_excel(r'ptychoscopy/calibrations.xlsx',sheet_name='Camera_length').NominalCL)
+        case "effective":
+            excel_data = read_excel(r'ptychoscopy/calibrations.xlsx',sheet_name='Camera_length')
+            cameralengths = list(np.array(excel_data[camera]))
+    return cameralengths

sd_0527720.cif

@@ -1,155 +0,0 @@
-##CIF_1.1
-
-data_sm_global
-#Used dictionaries
-loop_
-_audit_conform_dict_name
-_audit_conform_dict_version
-_audit_conform_dict_location
-cif_core.dic 	2.4.2 	.
-cif_pd.dic 		1.0.1 	.
-cif_sm.dic 		0.1 	'redaktion.landolt-boernstein(at)springer.com'
-
-#About this content and reference
-_sm_credits_copyright
-;PAULING FILE Multinaries Edition - 2012. SpringerMaterials Release 2014.
-http://www.paulingfile.com
-Unique LPF ID Number SD0527720
-Project Coordinator: Shuichi Iwata
-Section-Editors: Karin Cenzual (Crystal Structures), Hiroaki Okamoto (Phase 
-Diagrams), Fritz Hulliger (Physical Properties)
-(c) Springer & Material Phases Data System (MPDS), Switzerland & National 
-Institute for Materials Science (NIMS), Japan 2014.
-(Data generated pre-2002: (c) Springer & MPDS & NIMS; 
-post-2001: (c) Springer & MPDS)
-All Rights Reserved. Version 2014.06.
-;
-
-_audit_creation_method
-;This data have been compiled from the crystallographic datasheet for 
-"SmB6 Crystal Structure" 
-taken from SpringerMaterials (sm_isp_sd_0527720).
-;
-
-_publ_section_references
-;Paderno Y.B., Lundstrom T.: <i>On the Homogeneity Ranges of LaB<sub>6</sub>, EuB<sub>6</sub> and SmB<sub>6</sub></i>. Acta Chemica Scandinavica, Series A: Physical and Inorganic Chemistry <b>37</b> (1983) 609-612.
-;
-
-#Phase classification
-_sm_phase_labels				'SmB6'
-_chemical_name_mineral			''
-_sm_chemical_compound_class		'boride'
-_sm_phase_prototype				'CaB6 '
-_sm_pearson_symbol				'cP7'
-_symmetry_Int_Tables_number		221
-_sm_sample_details
-;chemical analysis; B<sub>85.76</sub>Sm<sub>14.24</sub>, 
-powder (determination of cell parameters)
-;
-_sm_measurement_details
-;Guinier-H&#x00e4;gg film (determination of cell parameters), 
-X-rays, Cu K&#x03b1;<sub>1</sub>; &#x03bb; = 0.1540598 nm (determination of cell parameters)
-;
-_sm_interpretation_details
-;cell parameters determined and structure type assigned; composition dependence studied
-;
-
-data_sm_isp_SD0527720-standardized_unitcell
-#Cell Parameters
-_cell_length_a					4.1334
-_cell_length_b					4.1334
-_cell_length_c					4.1334
-_cell_angle_alpha				90
-_cell_angle_beta				90
-_cell_angle_gamma				90
-_sm_length_ratio_ab				1.000
-_sm_length_ratio_bc				1.000
-_sm_length_ratio_ca				1.000
-_cell_volume 					70.62
-_symmetry_space_group_name_H-M	'Pm-3m'
-_symmetry_Int_Tables_number		221
-_cell_formula_units_Z			1
-_sm_cell_transformation
-;No transformation from published to standardized cell parameters necessary.
-;
-
-#Atom Coordinates
-loop_
-_atom_site_label
-_atom_site_type_symbol
-_atom_site_Wyckoff_symbol
-_sm_site_symmetry
-_atom_site_fract_x
-_atom_site_fract_y
-_atom_site_fract_z
-_atom_site_occupancy
-_sm_coordination_number
-_sm_atomic_environment_type
-B1 'B' .6f .4m.m 0.207 0.5 0.5 1 ? '?'
-Sm1 'Sm' .1a .m-3m 0 0 0 1 ? '?'
-
-_sm_atom_site_transformation
-;No transformation from published to standardized cell parameters necessary.
-Atom coordinates assigned by editor.
-;
-
-data_sm_isp_SD0527720-published_cell
-#Cell Parameters
-_cell_length_a					4.1334(2)
-_cell_length_b					4.1334(2)
-_cell_length_c					4.1334(2)
-_cell_angle_alpha				90
-_cell_angle_beta				90
-_cell_angle_gamma				90
-_sm_length_ratio_ab				1.000
-_sm_length_ratio_bc				1.000
-_sm_length_ratio_ca				1.000
-_cell_volume 					70.62
-_symmetry_space_group_name_H-M	'Pm-3m'
-_symmetry_Int_Tables_number		221
-_cell_formula_units_Z			1
-
-#Atom Coordinates
-loop_
-_atom_site_label
-_atom_site_type_symbol
-_atom_site_Wyckoff_symbol
-_sm_site_symmetry
-_atom_site_fract_x
-_atom_site_fract_y
-_atom_site_fract_z
-_atom_site_occupancy
-_sm_coordination_number
-_sm_atomic_environment_type
-? ? ? ? ? ? ? ? ? ?
-
-data_sm_isp_SD0527720-niggli_reduced_cell
-#Cell Parameters
-_cell_length_a					4.1334
-_cell_length_b					4.1334
-_cell_length_c					4.1334
-_cell_angle_alpha				90
-_cell_angle_beta				90
-_cell_angle_gamma				90
-_sm_length_ratio_ab				1.000
-_sm_length_ratio_bc				1.000
-_sm_length_ratio_ca				1.000
-_cell_volume 					70.62
-_symmetry_space_group_name_H-M	''
-_symmetry_Int_Tables_number		?
-_cell_formula_units_Z			1
-
-#Atom Coordinates
-loop_
-_atom_site_label
-_atom_site_type_symbol
-_atom_site_Wyckoff_symbol
-_sm_site_symmetry
-_atom_site_fract_x
-_atom_site_fract_y
-_atom_site_fract_z
-_atom_site_occupancy
-_sm_coordination_number
-_sm_atomic_environment_type
-? ? ? ? ? ? ? ? ? ?
-