data_[K1Cu2P2Se6]
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 [P-1]
_cell_length_a [6.5438]
_cell_length_b [6.8791]
_cell_length_c [7.6053]
_cell_angle_alpha [108.9092]
_cell_angle_beta [104.9864]
_cell_angle_gamma [98.4752]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KCu2(PSe3)2]
_chemical_formula_sum '[K1 Cu2 P2 Se6]'
_cell_volume [302.6839]
_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  1.0
  Cu  Cu1  2  0.1054  0.6064  0.9231  1.0
  P  P2  2  0.0087  0.9684  0.1402  1.0
  Se  Se3  2  0.0513  0.7406  0.6658  1.0
  Se  Se4  2  0.2601  0.3298  0.9685  1.0
  Se  Se5  2  0.3294  0.9125  0.2416  1.0
]