data_[K2Cu2P2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.3125]
_cell_length_b [6.7646]
_cell_length_c [9.2235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KCuPSe4]
_chemical_formula_sum '[K2 Cu2 P2 Se8]'
_cell_volume [374.9302]
_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  0.2469  0.2500  0.9149  1.0
  Cu  Cu1  2  0.3744  0.7500  0.5118  1.0
  P  P2  2  0.1174  0.2500  0.2975  1.0
  Se  Se3  4  0.3712  0.0058  0.3077  1.0
  Se  Se4  2  0.0195  0.2500  0.5105  1.0
  Se  Se5  2  0.1541  0.7500  0.9167  1.0
]