data_[Ca4Si2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Si  1.9000  1.1000  0.5400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.4700]
_cell_length_b [6.6250]
_cell_length_c [7.7411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5192]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca2SiS4]
_chemical_formula_sum '[Ca4 Si2 S8]'
_cell_volume [316.4258]
_cell_formula_units_Z [2]
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  2  0.2477  0.2500  0.4363  1.0
  Ca  Ca1  2  0.2794  0.2500  0.9477  1.0
  Si  Si2  2  0.2619  0.7500  0.1945  1.0
  S  S3  4  0.4850  0.5029  0.2547  1.0
  S  S4  2  0.0701  0.7500  0.3738  1.0
  S  S5  2  0.0844  0.7500  0.9166  1.0
]