data_[Zn4Hg4Br8]
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 [C2/m]
_cell_length_a [14.4405]
_cell_length_b [6.4537]
_cell_length_c [8.3460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZnHgBr2]
_chemical_formula_sum '[Zn4 Hg4 Br8]'
_cell_volume [636.2516]
_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
[
  Zn  Zn0  4  0.0000  0.2506  0.5000  1.0
  Hg  Hg1  4  0.1470  0.0000  0.1540  1.0
  Br  Br2  4  0.0063  0.5000  0.2832  1.0
  Br  Br3  4  0.1571  0.0000  0.6662  1.0
]