data_[Zn1Hg1Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.9266]
_cell_length_b [5.9223]
_cell_length_c [6.4666]
_cell_angle_alpha [70.2489]
_cell_angle_beta [80.7627]
_cell_angle_gamma [88.8286]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZnHgBr2]
_chemical_formula_sum '[Zn1 Hg1 Br2]'
_cell_volume [139.6030]
_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
[
  Zn  Zn0  1  0.8821  0.5755  0.3694  1.0
  Hg  Hg1  1  0.8487  0.7188  0.7046  1.0
  Br  Br2  1  0.3928  0.3143  0.3758  1.0
  Br  Br3  1  0.9655  0.9158  0.0281  1.0
]