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

# CRYSTAL DATA

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

data_VESTA_phase_1


_pd_phase_name                         'AA-bulk'
_cell_length_a                         6.23437
_cell_length_b                         6.23437
_cell_length_c                         2.58799
_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     0.000000      0.000000      0.500000     Biso  1.000000 Si
   Si2        1.0     0.500000      0.500000      0.500000     Biso  1.000000 Si
   Si3        1.0     0.364162      0.135838      0.664548     Biso  1.000000 Si
   Si4        1.0     0.135838      0.635838      0.335453     Biso  1.000000 Si
   Si5        1.0     0.635838      0.864162      0.664548     Biso  1.000000 Si
   Si6        1.0     0.864162      0.364162      0.335453     Biso  1.000000 Si
