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

# CRYSTAL DATA

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

data_VESTA_phase_1


_pd_phase_name                         'SYSTEM = test                         '
_cell_length_a                         20.20155
_cell_length_b                         20.20155
_cell_length_c                         10.69672
_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     0.597376      0.602009      0.403536     Biso  1.000000 Si
   Si2        1.0     0.497392      0.608105      0.299746     Biso  1.000000 Si
   Si3        1.0     0.608086      0.502420      0.299691     Biso  1.000000 Si
   Si4        1.0     0.602093      0.402453      0.403579     Biso  1.000000 Si
   Si5        1.0     0.560171      0.442391      0.592476     Biso  1.000000 Si
   Si6        1.0     0.557473      0.560324      0.592620     Biso  1.000000 Si
   Si7        1.0     0.397825      0.597300      0.403560     Biso  1.000000 Si
   Si8        1.0     0.391751      0.497286      0.299840     Biso  1.000000 Si
   Si9        1.0     0.402513      0.397702      0.403620     Biso  1.000000 Si
   Si10       1.0     0.439561      0.557601      0.592705     Biso  1.000000 Si
   Si11       1.0     0.442261      0.439698      0.592560     Biso  1.000000 Si
   Si12       1.0     0.502499      0.391794      0.299750     Biso  1.000000 Si
   Si13       1.0     0.613547      0.502479      0.882812     Biso  1.000000 Si
   Si14       1.0     0.597585      0.602073      0.781531     Biso  1.000000 Si
   Si15       1.0     0.497381      0.613524      0.882891     Biso  1.000000 Si
   Si16       1.0     0.397770      0.597698      0.781591     Biso  1.000000 Si
   Si17       1.0     0.402224      0.397805      0.781379     Biso  1.000000 Si
   Si18       1.0     0.386339      0.497406      0.882669     Biso  1.000000 Si
   Si19       1.0     0.502466      0.386333      0.882600     Biso  1.000000 Si
   Si20       1.0     0.602053      0.402325      0.781306     Biso  1.000000 Si
   Si21       1.0     0.497905      0.581637      0.089751     Biso  1.000000 Si
   Si22       1.0     0.417939      0.497894      0.089696     Biso  1.000000 Si
   Si23       1.0     0.501712      0.417956      0.089617     Biso  1.000000 Si
   Si24       1.0     0.581660      0.501702      0.089657     Biso  1.000000 Si
   Fe1        1.0     0.500000      0.500000      0.404668     Biso  1.000000 Fe
   Fe2        1.0     0.500000      0.500000      0.783744     Biso  1.000000 Fe
