data_[Cu8Sn4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.5802]
_cell_length_b [6.6871]
_cell_length_c [6.3985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cu2SnS3]
_chemical_formula_sum '[Cu8 Sn4 S12]'
_cell_volume [495.4840]
_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
[
  Cu  Cu0  8  0.1695  0.1646  0.0115  1.0
  Sn  Sn1  4  0.0000  0.3161  0.5296  1.0
  S  S2  8  0.1772  0.1557  0.6500  1.0
  S  S3  4  0.0000  0.3156  0.1304  1.0
]