data_stdin
_audit_creation_method 'critic2-4f1eba8'
_cell_length_a         6.9723000000
_cell_length_b         6.3040000000
_cell_length_c        12.0777000000
_cell_angle_alpha        90.0000
_cell_angle_beta        90.0000
_cell_angle_gamma        90.0000
_cell_volume           530.855728
_space_group_crystal_system orthorhombic
_space_group_IT_number 21
_space_group_name_H-M_alt 'C222'
_space_group_name_Hall 'C 2 2'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,y,-z'
  'x,-y,-z'
  '-x,-y,z'
  '-1/2+x,y,-1/2+z'
  '-1/2-x,y,-1/2-z'
  '-1/2+x,-y,-1/2-z'
  '-1/2-x,-y,-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     0.25000000000000     0.66640000000000     0.25000000000000
Ca     Ca     0.00000000000000     0.00000000000000     0.00000000000000
S      S      0.00000000000000     0.50000000000000     0.00000000000000
S      S      0.25000000000000     0.16480000000000     0.25000000000000
O      O      0.88420000000000     0.35480000000000     0.07130000000000
O      O      0.41520000000000     0.30490000000000     0.22670000000000
O      O      0.27400000000000     0.02920000000000     0.34940000000000
