data_[K4Ta4Ni4S12]
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
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.4886]
_cell_length_b [14.6445]
_cell_length_c [9.3938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KTaNiS3]
_chemical_formula_sum '[K4 Ta4 Ni4 S12]'
_cell_volume [479.9159]
_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  0.0000  0.2523  0.7500  1.0
  Ta  Ta1  4  0.0000  0.0000  0.0000  1.0
  Ni  Ni2  4  0.0000  0.4705  0.2500  1.0
  S  S3  8  0.0000  0.3835  0.0556  1.0
  S  S4  4  0.0000  0.0656  0.2500  1.0
]