data_HgIr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   10.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   122.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgIr2Br
_chemical_formula_sum   'Hg1 Ir2 Br1'
_cell_volume   76.61
_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  0.42  0.0  0.28  1.0
  Ir  Ir2  1  0.0  0.0  0.17  1.0
  Ir  Ir3  1  0.42  0.0  0.97  1.0
  Br  Br0  1  0.0  0.0  0.72  1.0

data_HgIr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   2.95
_cell_length_c   10.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgIr2Br
_chemical_formula_sum   'Hg1 Ir2 Br1'
_cell_volume   76.61
_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  0.42  0.28  1.0
  Ir  Ir1  1  0.0  0.0  0.17  1.0
  Ir  Ir2  1  0.0  0.42  0.97  1.0
  Br  Br3  1  0.0  0.0  0.72  1.0

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