data_[Cu2Sb4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Sb  2.0500  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.2207]
_cell_length_b [7.1519]
_cell_length_c [9.5473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7201]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cu(SbBr4)2]
_chemical_formula_sum '[Cu2 Sb4 Br16]'
_cell_volume [864.5623]
_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  1.0
  Sb  Sb1  4  0.1232  0.0000  0.3919  1.0
  Br  Br2  8  0.1039  0.2404  0.1595  1.0
  Br  Br3  4  0.1072  0.0000  0.6914  1.0
  Br  Br4  4  0.1648  0.5000  0.5213  1.0
]