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 [Cc]
_cell_length_a [6.6935]
_cell_length_b [11.5943]
_cell_length_c [6.7232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6885]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cu2SnS3]
_chemical_formula_sum '[Cu8 Sn4 S12]'
_cell_volume [491.2615]
_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  4  0.4767  0.0815  0.4864  1.0
  Cu  Cu1  4  0.4893  0.2480  0.9880  1.0
  Sn  Sn2  4  0.4986  0.4074  0.5044  1.0
  S  S3  4  0.3478  0.4085  0.1033  1.0
  S  S4  4  0.3546  0.2386  0.6241  1.0
  S  S5  4  0.3856  0.0847  0.1228  1.0
]