data_[Ca4S12O40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2888]
_cell_length_b [8.9130]
_cell_length_c [12.7168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.9422]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaS3O10]
_chemical_formula_sum '[Ca4 S12 O40]'
_cell_volume [730.7109]
_cell_formula_units_Z [4]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Ca  Ca0  4  0.2273  0.2207  0.5234  1
  S  S1  4  0.0664  0.0732  0.7204  1
  S  S2  4  0.2938  0.6091  0.6398  1
  S  S3  4  0.3526  0.6642  0.0016  1
  O  O4  4  0.0158  0.5817  0.1783  1
  O  O5  4  0.0827  0.6508  0.5735  1
  O  O6  4  0.1316  0.1612  0.6578  1
  O  O7  4  0.1753  0.1002  0.8614  1
  O  O8  4  0.1770  0.6501  0.8447  1
  O  O9  4  0.3111  0.5648  0.0709  1
  O  O10  4  0.3334  0.0483  0.1413  1
  O  O11  4  0.3353  0.6668  0.5286  1
  O  O12  4  0.4461  0.6894  0.7628  1
  O  O13  4  0.4542  0.1536  0.4743  1
]