data_[Cu8Te4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.4635]
_cell_length_b [11.0409]
_cell_length_c [7.2518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5033]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cu2TeS3]
_chemical_formula_sum '[Cu8 Te4 S12]'
_cell_volume [490.7559]
_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  0.3568  0.4396  0.4175  1.0
  Cu  Cu1  4  0.3943  0.2407  0.9279  1.0
  Te  Te2  4  0.3680  0.1299  0.3885  1.0
  S  S3  4  0.2213  0.0596  0.9596  1.0
  S  S4  4  0.2575  0.3983  0.0733  1.0
  S  S5  4  0.2622  0.2805  0.5922  1.0
]