data_[Hg1I1Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.4296]
_cell_length_b [4.4680]
_cell_length_c [7.4930]
_cell_angle_alpha [88.7392]
_cell_angle_beta [72.9108]
_cell_angle_gamma [70.1123]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HgIBr]
_chemical_formula_sum '[Hg1 I1 Br1]'
_cell_volume [132.7919]
_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
[
  Hg  Hg0  1  0.4318  0.5532  0.8423  1
  I  I1  1  0.2993  0.2405  0.5948  1
  Br  Br2  1  0.5609  0.8360  0.0785  1
]