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

# CRYSTAL DATA

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

data_VESTA_phase_1


_pd_phase_name                         'SYSTEM = test                         '
_cell_length_a                         19.72780
_cell_length_b                         19.72780
_cell_length_c                         10.85029
_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     0.568749      0.628835      0.885964     Biso  1.000000 Si
   Si2        1.0     0.470800      0.605219      0.785019     Biso  1.000000 Si
   Si3        1.0     0.571632      0.308741      0.895574     Biso  1.000000 Si
   Si4        1.0     0.371174      0.584643      0.897047     Biso  1.000000 Si
   Si5        1.0     0.625909      0.554922      0.359998     Biso  1.000000 Si
   Si6        1.0     0.575907      0.645007      0.257370     Biso  1.000000 Si
   Si7        1.0     0.483100      0.604307      0.365699     Biso  1.000000 Si
   Si8        1.0     0.383580      0.582322      0.261844     Biso  1.000000 Si
   Si9        1.0     0.434151      0.542384      0.073946     Biso  1.000000 Si
   Si10       1.0     0.551930      0.576911      0.079973     Biso  1.000000 Si
   Si11       1.0     0.385755      0.382716      0.265328     Biso  1.000000 Si
   Si12       1.0     0.391030      0.482981      0.373446     Biso  1.000000 Si
   Si13       1.0     0.435652      0.418743      0.075430     Biso  1.000000 Si
   Si14       1.0     0.482650      0.355947      0.373274     Biso  1.000000 Si
   Si15       1.0     0.394236      0.482388      0.796528     Biso  1.000000 Si
   Si16       1.0     0.377386      0.378166      0.895158     Biso  1.000000 Si
   Si17       1.0     0.480655      0.359765      0.795734     Biso  1.000000 Si
   Si18       1.0     0.680766      0.477554      0.886922     Biso  1.000000 Si
   Si19       1.0     0.695984      0.479159      0.258185     Biso  1.000000 Si
   Si20       1.0     0.574488      0.316595      0.262194     Biso  1.000000 Si
   Si21       1.0     0.624227      0.478205      0.079937     Biso  1.000000 Si
   Si22       1.0     0.552626      0.378593      0.075707     Biso  1.000000 Si
   Si23       1.0     0.626984      0.404361      0.365502     Biso  1.000000 Si
   Si24       1.0     0.628550      0.392347      0.783154     Biso  1.000000 Si
   Si25       1.0     0.646897      0.569271      0.771625     Biso  1.000000 Si
   Si26       1.0     0.492508      0.579083      0.578639     Biso  1.000000 Si
   Si27       1.0     0.422573      0.482245      0.584975     Biso  1.000000 Si
   Si28       1.0     0.607645      0.541845      0.573630     Biso  1.000000 Si
   Si29       1.0     0.491986      0.385581      0.585003     Biso  1.000000 Si
   Si30       1.0     0.606559      0.420702      0.578448     Biso  1.000000 Si
   Mn1        1.0     0.542467      0.493071      0.766427     Biso  1.000000 Mn
   Mn2        1.0     0.517155      0.477334      0.255499     Biso  1.000000 Mn
