data_[K3Cu3Se3]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.1955]
_cell_length_b [4.1955]
_cell_length_c [14.7915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [KCuSe]
_chemical_formula_sum '[K3 Cu3 Se3]'
_cell_volume [225.4841]
_cell_formula_units_Z [3]
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  0.3333  0.6667  0.6664  1
  K  K1  1  0.3333  0.6667  0.0000  1
  Cu  Cu2  2  0.0000  0.0000  0.1667  1
  Cu  Cu3  1  0.6667  0.3333  0.5000  1
  Se  Se4  2  0.6667  0.3333  0.1673  1
  Se  Se5  1  0.0000  0.0000  0.5000  1
]