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

# CRYSTAL DATA

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

data_VESTA_phase_1


_pd_phase_name                         'SYSTEM = test                         '
_cell_length_a                         19.92961
_cell_length_b                         19.92961
_cell_length_c                         9.66586
_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     0.602798      0.437970      0.104193     Biso  1.000000 Si
   Si2        1.0     0.397168      0.562008      0.104207     Biso  1.000000 Si
   Si3        1.0     0.502599      0.620004      0.104038     Biso  1.000000 Si
   Si4        1.0     0.605646      0.558122      0.104025     Biso  1.000000 Si
   Si5        1.0     0.394398      0.441875      0.104005     Biso  1.000000 Si
   Si6        1.0     0.497399      0.379971      0.104038     Biso  1.000000 Si
   Si7        1.0     0.602976      0.437302      0.354061     Biso  1.000000 Si
   Si8        1.0     0.397023      0.562704      0.354091     Biso  1.000000 Si
   Si9        1.0     0.502263      0.620619      0.354000     Biso  1.000000 Si
   Si10       1.0     0.604739      0.557637      0.353980     Biso  1.000000 Si
   Si11       1.0     0.395289      0.442372      0.353948     Biso  1.000000 Si
   Si12       1.0     0.497759      0.379401      0.354067     Biso  1.000000 Si
   Si13       1.0     0.394341      0.441883      0.604039     Biso  1.000000 Si
   Si14       1.0     0.605641      0.558116      0.604020     Biso  1.000000 Si
   Si15       1.0     0.602848      0.437964      0.604195     Biso  1.000000 Si
   Si16       1.0     0.497390      0.380009      0.604046     Biso  1.000000 Si
   Si17       1.0     0.502615      0.620011      0.604040     Biso  1.000000 Si
   Si18       1.0     0.397161      0.562044      0.604183     Biso  1.000000 Si
   Si19       1.0     0.395264      0.442369      0.853947     Biso  1.000000 Si
   Si20       1.0     0.604737      0.557646      0.853947     Biso  1.000000 Si
   Si21       1.0     0.602984      0.437303      0.854129     Biso  1.000000 Si
   Si22       1.0     0.497735      0.379391      0.854006     Biso  1.000000 Si
   Si23       1.0     0.502243      0.620597      0.854072     Biso  1.000000 Si
   Si24       1.0     0.397006      0.562703      0.854097     Biso  1.000000 Si
