data_[K8Ta4Cu4Se20]
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
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.6293]
_cell_length_b [21.3409]
_cell_length_c [13.5809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2TaCuSe5]
_chemical_formula_sum '[K8 Ta4 Cu4 Se20]'
_cell_volume [1051.8734]
_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  0.1209  0.3050  1
  K  K1  4  0.0000  0.1234  0.7126  1
  Ta  Ta2  4  0.0000  0.2372  0.9987  1
  Cu  Cu3  4  0.0000  0.4314  0.4477  1
  Se  Se4  4  0.0000  0.1076  0.0397  1
  Se  Se5  4  0.0000  0.2800  0.3661  1
  Se  Se6  4  0.0000  0.2837  0.6340  1
  Se  Se7  4  0.0000  0.3491  0.0121  1
  Se  Se8  4  0.0000  0.4903  0.3080  1
]