#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_VESTA_phase_1


_pd_phase_name                         'SYSTEM = test                         '
_cell_length_a                         20.08873
_cell_length_b                         20.08873
_cell_length_c                         9.74304
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90
_symmetry_space_group_name_H-M         'P 1'
_symmetry_Int_Tables_number            1

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   Si1        1.0     0.604745      0.440290      0.095986     Biso  1.000000 Si
   Si2        1.0     0.396363      0.560316      0.096014     Biso  1.000000 Si
   Si3        1.0     0.503483      0.617668      0.095836     Biso  1.000000 Si
   Si4        1.0     0.607661      0.557823      0.096117     Biso  1.000000 Si
   Si5        1.0     0.393353      0.442795      0.096081     Biso  1.000000 Si
   Si6        1.0     0.497626      0.383165      0.095896     Biso  1.000000 Si
   Si7        1.0     0.600971      0.436427      0.345951     Biso  1.000000 Si
   Si8        1.0     0.399984      0.564311      0.345847     Biso  1.000000 Si
   Si9        1.0     0.502515      0.622721      0.346067     Biso  1.000000 Si
   Si10       1.0     0.602817      0.558502      0.345832     Biso  1.000000 Si
   Si11       1.0     0.397820      0.442204      0.345859     Biso  1.000000 Si
   Si12       1.0     0.498222      0.378336      0.346209     Biso  1.000000 Si
   Si13       1.0     0.393166      0.443060      0.596054     Biso  1.000000 Si
   Si14       1.0     0.607636      0.558082      0.596049     Biso  1.000000 Si
   Si15       1.0     0.604619      0.440551      0.595978     Biso  1.000000 Si
   Si16       1.0     0.497387      0.383324      0.595833     Biso  1.000000 Si
   Si17       1.0     0.503538      0.617843      0.595816     Biso  1.000000 Si
   Si18       1.0     0.396477      0.560600      0.595993     Biso  1.000000 Si
   Si19       1.0     0.397828      0.442327      0.845881     Biso  1.000000 Si
   Si20       1.0     0.602940      0.558379      0.845930     Biso  1.000000 Si
   Si21       1.0     0.601010      0.436341      0.845899     Biso  1.000000 Si
   Si22       1.0     0.498208      0.378356      0.846146     Biso  1.000000 Si
   Si23       1.0     0.502714      0.622703      0.846112     Biso  1.000000 Si
   Si24       1.0     0.400118      0.564403      0.846035     Biso  1.000000 Si
   Cr1        1.0     0.500000      0.500000      0.214800     Biso  1.000000 Cr
   Cr2        1.0     0.500000      0.500000      0.714889     Biso  1.000000 Cr
   Cr3        1.0     0.500000      0.500000      0.464961     Biso  1.000000 Cr
   Cr4        1.0     0.500000      0.500000      0.964763     Biso  1.000000 Cr
