data_stdin
_audit_creation_method 'critic2-4f1eba8'
_cell_length_a        10.4610000000
_cell_length_b        10.4610000000
_cell_length_c         8.8130000000
_cell_angle_alpha        90.0000
_cell_angle_beta        90.0000
_cell_angle_gamma        90.0000
_cell_volume           964.428808
_space_group_crystal_system tetragonal
_space_group_IT_number 119
_space_group_name_H-M_alt 'I-4m2'
_space_group_name_Hall 'I -4 -2'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-y,x,-z'
  '-x,-y,z'
  'y,-x,-z'
  '-x,y,z'
  'y,x,-z'
  'x,-y,z'
  '-y,-x,-z'
  '-1/2+x,-1/2+y,-1/2+z'
  '-1/2-y,-1/2+x,-1/2-z'
  '-1/2-x,-1/2-y,-1/2+z'
  '-1/2+y,-1/2-x,-1/2-z'
  '-1/2-x,-1/2+y,-1/2+z'
  '-1/2+y,-1/2+x,-1/2-z'
  '-1/2+x,-1/2-y,-1/2+z'
  '-1/2-y,-1/2-x,-1/2-z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca     Ca     0.24370000000000     0.00000000000000     0.19600000000000
Ca     Ca     0.25830000000000     0.00000000000000     0.79110000000000
Ca     Ca     0.50000000000000     0.00000000000000     0.00320000000000
Ca     Ca     0.50000000000000     0.50000000000000     0.00000000000000
Si     Si     0.21160000000000     0.21160000000000     0.50000000000000
O      O      0.14460000000000     0.14570000000000     0.35230000000000
O      O      0.36480000000000     0.17950000000000     0.50620000000000
O      O      0.00000000000000     0.50000000000000     0.25000000000000
O      O      0.00000000000000     0.50000000000000     0.75000000000000
S      S      0.00000000000000     0.00000000000000     0.00000000000000
