data_[In1Hg1Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.8399]
_cell_length_b [4.1005]
_cell_length_c [5.9536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7686]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [InHgBr2]
_chemical_formula_sum '[In1 Hg1 Br2]'
_cell_volume [128.3886]
_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
[
  In  In0  1  0.0367  0.5000  0.9255  1.0
  Hg  Hg1  1  0.7760  0.0000  0.0699  1.0
  Br  Br2  1  0.1857  0.0000  0.6753  1.0
  Br  Br3  1  0.5376  0.5000  0.3027  1.0
]