data_Hg2IrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   6.63
_cell_angle_alpha   103.35
_cell_angle_beta   103.35
_cell_angle_gamma   35.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2IrBr
_chemical_formula_sum   'Hg2 Ir1 Br1'
_cell_volume   100.96
_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  Hg1  1  0.78  0.0  0.23  1.0
  Hg  Hg2  1  0.88  0.0  0.21  1.0
  Ir  Ir3  1  0.21  0.0  0.03  1.0
  Br  Br0  1  0.9  0.0  0.6  1.0

data_Hg2IrBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.18
_cell_length_c   6.63
_cell_angle_alpha   103.35
_cell_angle_beta   90.0
_cell_angle_gamma   107.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2IrBr
_chemical_formula_sum   'Hg2 Ir1 Br1'
_cell_volume   100.96
_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  0.0  0.12  0.79  1.0
  Hg  Hg1  1  0.0  0.22  0.77  1.0
  Ir  Ir2  1  0.0  0.79  0.97  1.0
  Br  Br3  1  0.0  0.1  0.4  1.0

Hg Hg Ir Br
Hg Hg Ir Br 0 1 o o o 0 2 + o o 0 2 o o o 0 3 o o o 1 2 + o o 1 3 o o o 2 3 - o - 