data_[K2Cr2Cu2Se4S2]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.2164]
_cell_length_b [3.6761]
_cell_length_c [9.4713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5972]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KCrCuSe2S]
_chemical_formula_sum '[K2 Cr2 Cu2 Se4 S2]'
_cell_volume [262.1516]
_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  0.2476  0.7500  0.2427  1
  Cr  Cr1  2  0.1743  0.2500  0.6468  1
  Cu  Cu2  2  0.4216  0.7500  0.8954  1
  Se  Se3  2  0.2525  0.2500  0.9391  1
  Se  Se4  2  0.3823  0.7500  0.6332  1
  S  S5  2  0.0256  0.2500  0.3728  1
]