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

# CRYSTAL DATA

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

data_VESTA_phase_1


_pd_phase_name                         'SYSTEM = test                         '
_cell_length_a                         19.91153
_cell_length_b                         19.91153
_cell_length_c                         10.48342
_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     0.593123      0.710029      0.881196     Biso  1.000000 Si
   Si2        1.0     0.492997      0.691699      0.779827     Biso  1.000000 Si
   Si3        1.0     0.589847      0.363568      0.880949     Biso  1.000000 Si
   Si4        1.0     0.393093      0.712005      0.880632     Biso  1.000000 Si
   Si5        1.0     0.620016      0.611994      0.342531     Biso  1.000000 Si
   Si6        1.0     0.393038      0.711818      0.239887     Biso  1.000000 Si
   Si7        1.0     0.364046      0.614707      0.343049     Biso  1.000000 Si
   Si8        1.0     0.295030      0.539710      0.242313     Biso  1.000000 Si
   Si9        1.0     0.369041      0.538895      0.060370     Biso  1.000000 Si
   Si10       1.0     0.430716      0.645482      0.060161     Biso  1.000000 Si
   Si11       1.0     0.389642      0.365589      0.240052     Biso  1.000000 Si
   Si12       1.0     0.362534      0.463337      0.342919     Biso  1.000000 Si
   Si13       1.0     0.428672      0.431136      0.060310     Biso  1.000000 Si
   Si14       1.0     0.489881      0.383893      0.340902     Biso  1.000000 Si
   Si15       1.0     0.363997      0.614860      0.777737     Biso  1.000000 Si
   Si16       1.0     0.389717      0.365817      0.880403     Biso  1.000000 Si
   Si17       1.0     0.490071      0.383950      0.779830     Biso  1.000000 Si
   Si18       1.0     0.687492      0.535856      0.878888     Biso  1.000000 Si
   Si19       1.0     0.687642      0.535785      0.241539     Biso  1.000000 Si
   Si20       1.0     0.589643      0.363655      0.239676     Biso  1.000000 Si
   Si21       1.0     0.613268      0.536449      0.060289     Biso  1.000000 Si
   Si22       1.0     0.551645      0.429910      0.060229     Biso  1.000000 Si
   Si23       1.0     0.618564      0.460950      0.342463     Biso  1.000000 Si
   Si24       1.0     0.618494      0.460917      0.777981     Biso  1.000000 Si
   Si25       1.0     0.619919      0.612185      0.778216     Biso  1.000000 Si
   Si26       1.0     0.492978      0.662450      0.560272     Biso  1.000000 Si
   Si27       1.0     0.391817      0.599743      0.560365     Biso  1.000000 Si
   Si28       1.0     0.593093      0.597892      0.560359     Biso  1.000000 Si
   Si29       1.0     0.490621      0.413352      0.560348     Biso  1.000000 Si
   Si30       1.0     0.591941      0.475887      0.560240     Biso  1.000000 Si
   Si31       1.0     0.553714      0.644174      0.060212     Biso  1.000000 Si
   Si32       1.0     0.390666      0.478008      0.560239     Biso  1.000000 Si
   Si33       1.0     0.362637      0.463561      0.777564     Biso  1.000000 Si
   Si34       1.0     0.295059      0.539788      0.878350     Biso  1.000000 Si
   Si35       1.0     0.492965      0.691651      0.340712     Biso  1.000000 Si
   Si36       1.0     0.593106      0.709748      0.239454     Biso  1.000000 Si
   Mn1        1.0     0.492237      0.537874      0.694845     Biso  1.000000 Mn
   Mn2        1.0     0.492288      0.537851      0.426245     Biso  1.000000 Mn
