data_NiIr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   2.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiIr2Br
_chemical_formula_sum   'Ni1 Ir2 Br1'
_cell_volume   59.07
_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  Ni3  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.38  0.07  0.39  1.0
  Ir  Ir2  1  0.38  0.93  0.39  1.0
  Br  Br0  1  0.76  0.0  0.0  1.0

data_NiIr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   109.03
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiIr2Br
_chemical_formula_sum   'Ni1 Ir2 Br1'
_cell_volume   59.07
_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  Ni0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.39  0.38  0.07  1.0
  Ir  Ir2  1  0.39  0.38  0.93  1.0
  Br  Br3  1  0.0  0.76  0.0  1.0

Ni Ir Ir Br