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

# CRYSTAL DATA

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

data_VESTA_phase_1


_pd_phase_name                         'SYSTEM = test                         '
_cell_length_a                         20.14155
_cell_length_b                         20.14155
_cell_length_c                         9.76865
_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     0.601376      0.443747      0.099088     Biso  1.000000 Si
   Si2        1.0     0.398726      0.556120      0.097965     Biso  1.000000 Si
   Si3        1.0     0.507660      0.615546      0.098113     Biso  1.000000 Si
   Si4        1.0     0.611632      0.560794      0.101859     Biso  1.000000 Si
   Si5        1.0     0.388366      0.439092      0.101778     Biso  1.000000 Si
   Si6        1.0     0.492366      0.384362      0.099026     Biso  1.000000 Si
   Si7        1.0     0.602733      0.434339      0.349587     Biso  1.000000 Si
   Si8        1.0     0.397378      0.565622      0.348478     Biso  1.000000 Si
   Si9        1.0     0.500250      0.621908      0.348667     Biso  1.000000 Si
   Si10       1.0     0.601864      0.555726      0.349712     Biso  1.000000 Si
   Si11       1.0     0.398148      0.444270      0.349601     Biso  1.000000 Si
   Si12       1.0     0.499835      0.378063      0.349501     Biso  1.000000 Si
   Si13       1.0     0.388399      0.439058      0.601806     Biso  1.000000 Si
   Si14       1.0     0.611605      0.560793      0.601870     Biso  1.000000 Si
   Si15       1.0     0.601393      0.443740      0.599138     Biso  1.000000 Si
   Si16       1.0     0.492417      0.384344      0.599081     Biso  1.000000 Si
   Si17       1.0     0.507622      0.615539      0.598167     Biso  1.000000 Si
   Si18       1.0     0.398710      0.556100      0.598026     Biso  1.000000 Si
   Si19       1.0     0.398250      0.444262      0.849702     Biso  1.000000 Si
   Si20       1.0     0.601798      0.555714      0.849808     Biso  1.000000 Si
   Si21       1.0     0.602718      0.434280      0.849509     Biso  1.000000 Si
   Si22       1.0     0.499883      0.377974      0.849434     Biso  1.000000 Si
   Si23       1.0     0.500224      0.622007      0.848561     Biso  1.000000 Si
   Si24       1.0     0.397412      0.565676      0.848389     Biso  1.000000 Si
   Mn1        1.0     0.500000      0.500000      0.195480     Biso  1.000000 Mn
   Mn2        1.0     0.500000      0.500000      0.695507     Biso  1.000000 Mn
   Mn3        1.0     0.500000      0.500000      0.442518     Biso  1.000000 Mn
   Mn4        1.0     0.500000      0.500000      0.942462     Biso  1.000000 Mn
