data_Co2IrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   2.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2IrBr
_chemical_formula_sum   'Co2 Ir1 Br1'
_cell_volume   57.0
_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  0.34  0.85  0.44  1.0
  Co  Co2  1  0.34  0.15  0.44  1.0
  Ir  Ir3  1  0.69  0.0  0.0  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   2.87
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   107.96
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2IrBr
_chemical_formula_sum   'Co2 Ir1 Br1'
_cell_volume   57.0
_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  0.44  0.34  0.85  1.0
  Co  Co1  1  0.44  0.34  0.15  1.0
  Ir  Ir2  1  0.0  0.69  0.0  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Co Co Ir Br