data_[Zn2Hg2Br4]
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 [6.7228]
_cell_length_b [6.9923]
_cell_length_c [7.1056]
_cell_angle_alpha [71.1095]
_cell_angle_beta [74.9133]
_cell_angle_gamma [61.4825]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZnHgBr2]
_chemical_formula_sum '[Zn2 Hg2 Br4]'
_cell_volume [275.4330]
_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
[
  Zn  Zn0  1  0.0682  0.7003  0.9072  1.0
  Zn  Zn1  1  0.7526  0.3355  0.9312  1.0
  Hg  Hg2  1  0.4403  0.1883  0.5512  1.0
  Hg  Hg3  1  0.9009  0.3265  0.5584  1.0
  Br  Br4  1  0.0440  0.3368  0.0898  1.0
  Br  Br5  1  0.0782  0.7921  0.5585  1.0
  Br  Br6  1  0.4117  0.6550  0.0193  1.0
  Br  Br7  1  0.7404  0.9727  0.0854  1.0
]