data_[Cu4Si4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Si  1.9000  1.1000  0.5400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9894]
_cell_length_b [5.8517]
_cell_length_c [8.3973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5587]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuSiS3]
_chemical_formula_sum '[Cu4 Si4 S12]'
_cell_volume [341.8330]
_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
[
  Si  Si0  4  0.0959  0.7487  0.5790  1
  Cu  Cu1  4  0.3200  0.2496  0.2584  1
  S  S2  4  0.1000  0.5475  0.8350  1
  S  S3  4  0.2115  0.0974  0.0029  1
  S  S4  4  0.3770  0.6045  0.1675  1
]