data_[K4Ta4S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [9.2764]
_cell_length_b [9.6642]
_cell_length_c [6.4508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [KTaS3]
_chemical_formula_sum '[K4 Ta4 S12]'
_cell_volume [578.3037]
_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  4  0.2500  0.1010  0.6267  1.0
  Ta  Ta1  4  0.2500  0.6789  0.5671  1.0
  S  S2  8  0.0734  0.7135  0.2914  1.0
  S  S3  4  0.2500  0.0467  0.1317  1.0
]