data_NiIrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.92
_cell_length_b   6.57
_cell_length_c   2.96
_cell_angle_alpha   83.98
_cell_angle_beta   70.83
_cell_angle_gamma   25.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiIrBr
_chemical_formula_sum   'Ni1 Ir1 Br1'
_cell_volume   47.56
_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
  Ni  Ni2  1  0.43  0.59  0.56  1.0
  Ir  Ir1  1  0.43  0.59  0.13  1.0
  Br  Br0  1  0.43  0.59  0.14  1.0

data_NiIrBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.86
_cell_length_b   12.83
_cell_length_c   2.96
_cell_angle_alpha   90.0
_cell_angle_beta   118.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiIrBr
_chemical_formula_sum   'Ni2 Ir2 Br2'
_cell_volume   95.13
_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
  Ni  Ni0  2  0.43  0.0  0.99  1.0
  Ir  Ir1  2  0.43  0.0  0.56  1.0
  Br  Br2  2  0.43  0.0  0.57  1.0

Ni Ir Br