data_[K12Ta8Cu12S32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ta  1.5000  1.4500  0.8200
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.7096]
_cell_length_b [5.5395]
_cell_length_c [14.3896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2643]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3Ta2Cu3S8]
_chemical_formula_sum '[K12 Ta8 Cu12 S32]'
_cell_volume [1632.3406]
_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
[
  K  K0  8  0.1939  0.4595  0.0964  1
  K  K1  4  0.0000  0.0000  0.0000  1
  Ta  Ta2  8  0.1250  0.2826  0.7794  1
  Cu  Cu3  8  0.1217  0.2177  0.2808  1
  Cu  Cu4  4  0.0000  0.2787  0.7500  1
  S  S5  8  0.0387  0.4801  0.1615  1
  S  S6  8  0.0897  0.0475  0.8720  1
  S  S7  8  0.1556  0.0307  0.6865  1
  S  S8  8  0.2086  0.4697  0.3895  1
]