data_[Cu2Ru2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Ru  2.2000  1.3000  0.6610
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4606]
_cell_length_b [11.5965]
_cell_length_c [7.3104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1321]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuRuBr6]
_chemical_formula_sum '[Cu2 Ru2 Br12]'
_cell_volume [552.4626]
_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  0.0000  0.0000  0.0000  1
  Ru  Ru1  2  0.0000  0.0000  0.5000  1
  Br  Br2  8  0.0006  0.1453  0.2393  1
  Br  Br3  4  0.1279  0.5000  0.3145  1
]