data_[K4Ta2Nb4S12]
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
  Nb  1.6000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0047]
_cell_length_b [10.5882]
_cell_length_c [8.0239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Ta(NbS3)2]
_chemical_formula_sum '[K4 Ta2 Nb4 S12]'
_cell_volume [497.3134]
_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  4  0.0000  0.1744  0.0000  1.0
  Ta  Ta1  2  0.0000  0.0000  0.5000  1.0
  Nb  Nb2  4  0.0000  0.3635  0.5000  1.0
  S  S3  8  0.2201  0.1686  0.6838  1.0
  S  S4  4  0.2396  0.5000  0.7114  1.0
]