data_[Hg8As2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [11.5158]
_cell_length_b [7.5511]
_cell_length_c [7.7767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Hg4AsBr3]
_chemical_formula_sum '[Hg8 As2 Br6]'
_cell_volume [676.2446]
_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
[
  Hg  Hg0  4  0.1576  0.7065  0.7708  1.0
  Hg  Hg1  2  0.0000  0.1166  0.8202  1.0
  Hg  Hg2  2  0.0000  0.8778  0.4021  1.0
  As  As3  2  0.0000  0.8196  0.9727  1.0
  Br  Br4  4  0.1742  0.3630  0.0713  1.0
  Br  Br5  2  0.0000  0.3715  0.6055  1.0
]