data_[K2Ta2Cu2Se8]
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 [P2_1/m]
_cell_length_a [5.7982]
_cell_length_b [7.4490]
_cell_length_c [10.1185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8713]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KTaCuSe4]
_chemical_formula_sum '[K2 Ta2 Cu2 Se8]'
_cell_volume [424.2850]
_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  2  0.3207  0.2500  0.1390  1.0
  Ta  Ta1  2  0.1271  0.7500  0.2709  1.0
  Cu  Cu2  2  0.3699  0.2500  0.7258  1.0
  Se  Se3  4  0.1199  0.5107  0.7298  1.0
  Se  Se4  2  0.2937  0.7500  0.0720  1.0
  Se  Se5  2  0.4588  0.7500  0.4685  1.0
]