data_[Cu4Ir2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Ir  2.2000  1.3500  0.7650
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4712]
_cell_length_b [8.0900]
_cell_length_c [6.2100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cu2IrBr8]
_chemical_formula_sum '[Cu4 Ir2 Br16]'
_cell_volume [700.8134]
_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  4  0.1670  0.0000  0.6788  1.0
  Ir  Ir1  2  0.0000  0.0000  0.0000  1.0
  Br  Br2  8  0.0666  0.2107  0.7902  1.0
  Br  Br3  4  0.1590  0.0000  0.2866  1.0
  Br  Br4  4  0.1688  0.5000  0.1875  1.0
]