data_[K1Cu1Br2]
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 [Pmm2]
_cell_length_a [4.2121]
_cell_length_b [4.5333]
_cell_length_c [7.0829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [KCuBr2]
_chemical_formula_sum '[K1 Cu1 Br2]'
_cell_volume [135.2457]
_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  1  0.5000  0.5000  0.2004  1.0
  Cu  Cu1  1  0.0000  0.0000  0.7156  1.0
  Br  Br2  1  0.0000  0.0000  0.0506  1.0
  Br  Br3  1  0.5000  0.0000  0.5537  1.0
]