data_ZnIrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01
_cell_length_b   6.64
_cell_length_c   3.11
_cell_angle_alpha   83.47
_cell_angle_beta   70.36
_cell_angle_gamma   26.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnIrBr
_chemical_formula_sum   'Zn1 Ir1 Br1'
_cell_volume   53.69
_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
  Zn  Zn2  1  0.53  0.71  0.23  1.0
  Ir  Ir1  1  0.53  0.71  0.73  1.0
  Br  Br0  1  0.53  0.71  0.89  1.0

data_ZnIrBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.07
_cell_length_b   12.93
_cell_length_c   3.11
_cell_angle_alpha   90.0
_cell_angle_beta   119.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZnIrBr
_chemical_formula_sum   'Zn2 Ir2 Br2'
_cell_volume   107.38
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Zn  Zn0  2  0.03  0.5  0.77  1.0
  Ir  Ir1  2  0.03  0.5  0.27  1.0
  Br  Br2  2  0.03  0.5  0.42  1.0

Zn Ir Br
Zn Ir Br 0 2 o o - 1 2 o o o 