data_[K6Cu2Br8]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [10.8148]
_cell_length_b [8.6674]
_cell_length_c [6.6916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [K3CuBr4]
_chemical_formula_sum '[K6 Cu2 Br8]'
_cell_volume [627.2403]
_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  4  0.2283  0.6682  0.0688  1.0
  K  K1  2  0.0000  0.8749  0.5648  1.0
  Cu  Cu2  2  0.0000  0.1946  0.9794  1.0
  Br  Br3  4  0.2131  0.2934  0.0765  1.0
  Br  Br4  2  0.0000  0.2336  0.6138  1.0
  Br  Br5  2  0.0000  0.9048  0.0666  1.0
]