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

# CRYSTAL DATA

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

data_VESTA_phase_1


_pd_phase_name                         'SYSTEM = test                         '
_cell_length_a                         20.10550
_cell_length_b                         20.10550
_cell_length_c                         9.75117
_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     0.603116      0.440691      0.103618     Biso  1.000000 Si
   Si2        1.0     0.396888      0.559305      0.103589     Biso  1.000000 Si
   Si3        1.0     0.504957      0.617375      0.102589     Biso  1.000000 Si
   Si4        1.0     0.608708      0.558834      0.105509     Biso  1.000000 Si
   Si5        1.0     0.391298      0.441162      0.105503     Biso  1.000000 Si
   Si6        1.0     0.495047      0.382627      0.102584     Biso  1.000000 Si
   Si7        1.0     0.602259      0.434904      0.354412     Biso  1.000000 Si
   Si8        1.0     0.397741      0.565096      0.354395     Biso  1.000000 Si
   Si9        1.0     0.500817      0.622795      0.354210     Biso  1.000000 Si
   Si10       1.0     0.602459      0.557225      0.354059     Biso  1.000000 Si
   Si11       1.0     0.397539      0.442777      0.354038     Biso  1.000000 Si
   Si12       1.0     0.499180      0.377206      0.354195     Biso  1.000000 Si
   Si13       1.0     0.391308      0.441145      0.605486     Biso  1.000000 Si
   Si14       1.0     0.608690      0.558862      0.605493     Biso  1.000000 Si
   Si15       1.0     0.603114      0.440710      0.603608     Biso  1.000000 Si
   Si16       1.0     0.495058      0.382607      0.602599     Biso  1.000000 Si
   Si17       1.0     0.504939      0.617397      0.602602     Biso  1.000000 Si
   Si18       1.0     0.396885      0.559296      0.603589     Biso  1.000000 Si
   Si19       1.0     0.397557      0.442777      0.854022     Biso  1.000000 Si
   Si20       1.0     0.602449      0.557226      0.854050     Biso  1.000000 Si
   Si21       1.0     0.602271      0.434902      0.854412     Biso  1.000000 Si
   Si22       1.0     0.499199      0.377198      0.854196     Biso  1.000000 Si
   Si23       1.0     0.500808      0.622805      0.854219     Biso  1.000000 Si
   Si24       1.0     0.397737      0.565101      0.854397     Biso  1.000000 Si
   Fe1        1.0     0.500000      0.500000      0.169820     Biso  1.000000 Fe
   Fe2        1.0     0.500000      0.500000      0.669814     Biso  1.000000 Fe
   Fe3        1.0     0.500000      0.500000      0.412927     Biso  1.000000 Fe
   Fe4        1.0     0.500000      0.500000      0.912900     Biso  1.000000 Fe
