data_[K1U2Cu2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  U  1.3800  1.7500  0.9913
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3897]
_cell_length_b [7.5327]
_cell_length_c [7.6326]
_cell_angle_alpha [62.8607]
_cell_angle_beta [62.8932]
_cell_angle_gamma [60.9176]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KU2(CuSe3)2]
_chemical_formula_sum '[K1 U2 Cu2 Se6]'
_cell_volume [315.1185]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.5000  1
  U  U1  2  0.1699  0.1677  0.4958  1
  Cu  Cu2  2  0.0529  0.8228  0.9351  1
  Se  Se3  2  0.0408  0.4247  0.7415  1
  Se  Se4  2  0.1980  0.9502  0.2568  1
  Se  Se5  2  0.4162  0.8095  0.7442  1
]