data_[Zr4Hg2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.7625]
_cell_length_b [3.3006]
_cell_length_c [4.7456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6329]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Zr2HgBr]
_chemical_formula_sum '[Zr4 Hg2 Br2]'
_cell_volume [187.0821]
_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
[
  Zr  Zr0  2  0.0476  0.0000  0.0558  1
  Zr  Zr1  2  0.2706  0.5000  0.2616  1
  Hg  Hg2  2  0.2184  0.0000  0.7146  1
  Br  Br3  2  0.4635  0.0000  0.4681  1
]