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 [15.9605]
_cell_length_b [11.4207]
_cell_length_c [6.7369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1079]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KTaSe3]
_chemical_formula_sum '[K8 Ta8 Se24]'
_cell_volume [1208.9304]
_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  0.1268  0.2500  1.0
  K  K1  4  0.0000  0.3237  0.7500  1.0
  Ta  Ta2  8  0.2383  0.0788  0.0441  1.0
  Se  Se3  8  0.1427  0.0702  0.6608  1.0
  Se  Se4  8  0.1599  0.2646  0.1013  1.0
  Se  Se5  8  0.1665  0.4296  0.6199  1.0
]