data_[Cu2Br6Cl2]
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 [P2_1/m]
_cell_length_a [5.5484]
_cell_length_b [10.9117]
_cell_length_c [5.6160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8618]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CuBr3Cl]
_chemical_formula_sum '[Cu2 Br6 Cl2]'
_cell_volume [300.5904]
_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  0.1351  0.2500  0.0033  1
  Br  Br1  4  0.2678  0.0329  0.9920  1
  Br  Br2  2  0.1940  0.7500  0.4539  1
  Cl  Cl3  2  0.2577  0.2500  0.4418  1
]