data_[K8Ta8Se24]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.9365]
_cell_length_b [11.4116]
_cell_length_c [6.7342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0947]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KTaSe3]
_chemical_formula_sum '[K8 Ta8 Se24]'
_cell_volume [1205.7304]
_cell_formula_units_Z [8]
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  0.1269  0.7500  1
  K  K1  4  0.0000  0.3237  0.2500  1
  Ta  Ta2  8  0.2383  0.0789  0.5436  1
  Se  Se3  8  0.1426  0.0703  0.1609  1
  Se  Se4  8  0.1597  0.2647  0.6014  1
  Se  Se5  8  0.1664  0.4296  0.1196  1
]