data_[Cu2Br2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0920]
_cell_length_b [6.4230]
_cell_length_c [8.7667]
_cell_angle_alpha [72.9567]
_cell_angle_beta [89.2679]
_cell_angle_gamma [76.1348]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuBrCl3]
_chemical_formula_sum '[Cu2 Br2 Cl6]'
_cell_volume [317.8003]
_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
[
  Cu  Cu0  2  0.2329  0.9552  0.6128  1.0
  Br  Br1  2  0.0490  0.3856  0.9116  1.0
  Cl  Cl2  2  0.1148  0.8154  0.4308  1.0
  Cl  Cl3  2  0.3197  0.0782  0.8044  1.0
  Cl  Cl4  2  0.4423  0.2827  0.3441  1.0
]