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

# CRYSTAL DATA

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

data_VESTA_phase_1


_pd_phase_name                         'SYSTEM = test                         '
_cell_length_a                         20.23370
_cell_length_b                         20.23370
_cell_length_c                         10.71375
_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     0.597604      0.602888      0.391462     Biso  1.000000 Si
   Si2        1.0     0.496793      0.616272      0.291750     Biso  1.000000 Si
   Si3        1.0     0.616271      0.502898      0.291784     Biso  1.000000 Si
   Si4        1.0     0.602880      0.402016      0.391353     Biso  1.000000 Si
   Si5        1.0     0.560334      0.442177      0.580893     Biso  1.000000 Si
   Si6        1.0     0.557263      0.560470      0.580995     Biso  1.000000 Si
   Si7        1.0     0.396721      0.597786      0.391310     Biso  1.000000 Si
   Si8        1.0     0.383622      0.496873      0.291789     Biso  1.000000 Si
   Si9        1.0     0.401892      0.396745      0.391247     Biso  1.000000 Si
   Si10       1.0     0.438993      0.557407      0.580938     Biso  1.000000 Si
   Si11       1.0     0.442083      0.439179      0.580829     Biso  1.000000 Si
   Si12       1.0     0.502835      0.383634      0.291773     Biso  1.000000 Si
   Si13       1.0     0.641766      0.503595      0.891414     Biso  1.000000 Si
   Si14       1.0     0.580054      0.584381      0.791610     Biso  1.000000 Si
   Si15       1.0     0.496119      0.641784      0.891437     Biso  1.000000 Si
   Si16       1.0     0.415400      0.579990      0.791733     Biso  1.000000 Si
   Si17       1.0     0.419818      0.415476      0.791670     Biso  1.000000 Si
   Si18       1.0     0.357822      0.496086      0.891224     Biso  1.000000 Si
   Si19       1.0     0.503636      0.357831      0.891209     Biso  1.000000 Si
   Si20       1.0     0.584307      0.419744      0.791596     Biso  1.000000 Si
   Si21       1.0     0.497453      0.583360      0.081094     Biso  1.000000 Si
   Si22       1.0     0.416120      0.497480      0.080928     Biso  1.000000 Si
   Si23       1.0     0.501951      0.416149      0.080924     Biso  1.000000 Si
   Si24       1.0     0.583354      0.501981      0.081119     Biso  1.000000 Si
   Mn1        1.0     0.500000      0.500000      0.387821     Biso  1.000000 Mn
   Mn2        1.0     0.500000      0.500000      0.887694     Biso  1.000000 Mn
