data_[K4Cr4Cu4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Cr  1.6600  1.4000  0.9400
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.9991]
_cell_length_b [3.7932]
_cell_length_c [8.3588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2385]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KCrCuSe3]
_chemical_formula_sum '[K4 Cr4 Cu4 Se12]'
_cell_volume [535.7943]
_cell_formula_units_Z [4]
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  4  0.1470  0.0000  0.0802  1
  Cr  Cr1  4  0.1683  0.0000  0.5789  1
  Cu  Cu2  4  0.0222  0.5000  0.7149  1
  Se  Se3  4  0.1631  0.5000  0.7731  1
  Se  Se4  4  0.1820  0.5000  0.3863  1
  Se  Se5  2  0.0000  0.0000  0.5000  1
  Se  Se6  2  0.0000  0.5000  0.0000  1
]