data_[K3Cr2Cu1Cl9]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.9476]
_cell_length_b [6.9476]
_cell_length_c [8.5246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K3Cr2CuCl9]
_chemical_formula_sum '[K3 Cr2 Cu1 Cl9]'
_cell_volume [356.3486]
_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  2  0.3333  0.6667  0.3432  1.0
  K  K1  1  0.0000  0.0000  0.0000  1.0
  Cr  Cr2  2  0.3333  0.6667  0.8291  1.0
  Cu  Cu3  1  0.0000  0.0000  0.5000  1.0
  Cl  Cl4  6  0.1688  0.3376  0.6706  1.0
  Cl  Cl5  3  0.0000  0.5000  0.0000  1.0
]