data_[K2Cu4P4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.2225]
_cell_length_b [9.7182]
_cell_length_c [7.8592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8081]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KCu2(PS3)2]
_chemical_formula_sum '[K2 Cu4 P4 S12]'
_cell_volume [565.3786]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.5000  1.0
  Cu  Cu1  4  0.0000  0.3128  0.0000  1.0
  P  P2  4  0.1475  0.0000  0.1055  1.0
  S  S3  8  0.1807  0.1773  0.2534  1.0
  S  S4  4  0.1990  0.5000  0.0487  1.0
]