data_[Cu4Hg8Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.7616]
_cell_length_b [13.5577]
_cell_length_c [7.4624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9208]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu(HgBr3)2]
_chemical_formula_sum '[Cu4 Hg8 Br24]'
_cell_volume [1365.1893]
_cell_formula_units_Z [4]
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  0.0000  0.1860  0.2500  1.0
  Hg  Hg1  8  0.2197  0.4005  0.5336  1.0
  Br  Br2  8  0.1126  0.2289  0.5740  1.0
  Br  Br3  8  0.1237  0.1207  0.1400  1.0
  Br  Br4  8  0.1266  0.4427  0.1709  1.0
]