data_InHgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   4.05
_cell_angle_alpha   102.98
_cell_angle_beta   102.98
_cell_angle_gamma   91.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InHgBr2
_chemical_formula_sum   'In1 Hg1 Br2'
_cell_volume   126.99
_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  In3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.03  0.0  0.0  1.0
  Br  Br0  1  0.37  0.05  0.92  1.0
  Br  Br1  1  0.37  0.95  0.92  1.0

data_InHgBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   91.03
_cell_angle_beta   102.98
_cell_angle_gamma   102.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InHgBr2
_chemical_formula_sum   'In1 Hg1 Br2'
_cell_volume   126.99
_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  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.03  0.0  1.0
  Br  Br2  1  0.92  0.37  0.05  1.0
  Br  Br3  1  0.92  0.37  0.95  1.0

In Hg Br Br