data_[Ba1Hg1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9933]
_cell_length_b [8.0306]
_cell_length_c [8.5584]
_cell_angle_alpha [88.8645]
_cell_angle_beta [76.4997]
_cell_angle_gamma [87.7250]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaHgBr6]
_chemical_formula_sum '[Ba1 Hg1 Br6]'
_cell_volume [333.4171]
_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
[
  Ba  Ba0  1  0.5000  0.5000  0.0000  1.0
  Hg  Hg1  1  0.0000  0.0000  0.0000  1.0
  Br  Br2  2  0.0724  0.2807  0.8343  1.0
  Br  Br3  2  0.4106  0.1314  0.1827  1.0
  Br  Br4  2  0.4697  0.3909  0.4072  1.0
]