data_[Cu2Hg1Br1]
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 [Pmm2]
_cell_length_a [3.4988]
_cell_length_b [4.3126]
_cell_length_c [6.0322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Cu2HgBr]
_chemical_formula_sum '[Cu2 Hg1 Br1]'
_cell_volume [91.0188]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.0577  1
  Cu  Cu1  1  0.5000  0.5000  0.3580  1
  Hg  Hg2  1  0.0000  0.0000  0.3122  1
  Br  Br3  1  0.5000  0.5000  0.7721  1
]