data_Co2IrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   7.38
_cell_angle_alpha   117.48
_cell_angle_beta   117.48
_cell_angle_gamma   43.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2IrBr
_chemical_formula_sum   'Co2 Ir1 Br1'
_cell_volume   73.37
_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
  Co  Co1  1  0.35  0.0  0.3  1.0
  Co  Co2  1  0.59  0.0  0.11  1.0
  Ir  Ir3  1  0.17  0.0  0.2  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Co2IrBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.09
_cell_length_c   6.59
_cell_angle_alpha   84.05
_cell_angle_beta   76.79
_cell_angle_gamma   68.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2IrBr
_chemical_formula_sum   'Co2 Ir1 Br1'
_cell_volume   73.37
_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
  Co  Co0  1  0.0  0.05  0.3  1.0
  Co  Co1  1  0.0  0.48  0.11  1.0
  Ir  Ir2  1  0.0  0.96  0.2  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Co Co Ir Br