data_[Cu2Hg2Br8]
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 [P2_1/m]
_cell_length_a [15.2518]
_cell_length_b [3.7296]
_cell_length_c [18.9214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CuHgBr4]
_chemical_formula_sum '[Cu2 Hg2 Br8]'
_cell_volume [1076.3012]
_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  0.1257  0.7500  0.0116  1
  Hg  Hg1  2  0.3841  0.2500  0.0227  1
  Br  Br2  2  0.0646  0.2500  0.0820  1
  Br  Br3  2  0.1812  0.2500  0.9374  1
  Br  Br4  2  0.3029  0.7500  0.1036  1
  Br  Br5  2  0.4361  0.7500  0.9202  1
]