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

# CRYSTAL DATA

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

data_VESTA_phase_1


_pd_phase_name                         'SYSTEM = test                         '
_cell_length_a                         19.73185
_cell_length_b                         19.73185
_cell_length_c                         10.85252
_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     0.556888      0.583256      0.884094     Biso  1.000000 Si
   Si2        1.0     0.463190      0.608482      0.773823     Biso  1.000000 Si
   Si3        1.0     0.573360      0.328242      0.897705     Biso  1.000000 Si
   Si4        1.0     0.369913      0.583452      0.899626     Biso  1.000000 Si
   Si5        1.0     0.634637      0.557352      0.366620     Biso  1.000000 Si
   Si6        1.0     0.574153      0.641867      0.260204     Biso  1.000000 Si
   Si7        1.0     0.481039      0.588351      0.351717     Biso  1.000000 Si
   Si8        1.0     0.371470      0.590770      0.267330     Biso  1.000000 Si
   Si9        1.0     0.427184      0.542416      0.087648     Biso  1.000000 Si
   Si10       1.0     0.547132      0.566971      0.096217     Biso  1.000000 Si
   Si11       1.0     0.370475      0.377075      0.267504     Biso  1.000000 Si
   Si12       1.0     0.393933      0.484158      0.351933     Biso  1.000000 Si
   Si13       1.0     0.430398      0.420570      0.088552     Biso  1.000000 Si
   Si14       1.0     0.478077      0.374933      0.357477     Biso  1.000000 Si
   Si15       1.0     0.385400      0.487430      0.778432     Biso  1.000000 Si
   Si16       1.0     0.382892      0.388439      0.892826     Biso  1.000000 Si
   Si17       1.0     0.480419      0.364606      0.785434     Biso  1.000000 Si
   Si18       1.0     0.715257      0.473509      0.904552     Biso  1.000000 Si
   Si19       1.0     0.701360      0.479857      0.263403     Biso  1.000000 Si
   Si20       1.0     0.571209      0.323661      0.269166     Biso  1.000000 Si
   Si21       1.0     0.632714      0.476897      0.078773     Biso  1.000000 Si
   Si22       1.0     0.548980      0.385850      0.086275     Biso  1.000000 Si
   Si23       1.0     0.634617      0.405306      0.372701     Biso  1.000000 Si
   Si24       1.0     0.632819      0.412076      0.794332     Biso  1.000000 Si
   Si25       1.0     0.648674      0.546358      0.782681     Biso  1.000000 Si
   Si26       1.0     0.493221      0.580922      0.571529     Biso  1.000000 Si
   Si27       1.0     0.419903      0.483331      0.571735     Biso  1.000000 Si
   Si28       1.0     0.608068      0.541799      0.578792     Biso  1.000000 Si
   Si29       1.0     0.491869      0.385179      0.576216     Biso  1.000000 Si
   Si30       1.0     0.606362      0.420663      0.584487     Biso  1.000000 Si
   Fe1        1.0     0.516781      0.486554      0.728859     Biso  1.000000 Fe
   Fe2        1.0     0.553320      0.479613      0.272537     Biso  1.000000 Fe
