data_CuIrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   7.47
_cell_angle_alpha   97.12
_cell_angle_beta   97.12
_cell_angle_gamma   49.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuIrBr2
_chemical_formula_sum   'Cu1 Ir1 Br2'
_cell_volume   102.62
_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
  Cu  Cu2  1  0.41  0.0  0.11  1.0
  Ir  Ir3  1  0.74  0.0  0.18  1.0
  Br  Br0  1  0.15  0.0  0.66  1.0
  Br  Br1  1  0.49  0.0  0.55  1.0

data_CuIrBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   4.26
_cell_length_c   7.47
_cell_angle_alpha   97.12
_cell_angle_beta   90.0
_cell_angle_gamma   114.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuIrBr2
_chemical_formula_sum   'Cu1 Ir1 Br2'
_cell_volume   102.62
_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
  Cu  Cu0  1  0.0  0.59  0.89  1.0
  Ir  Ir1  1  0.0  0.26  0.82  1.0
  Br  Br2  1  0.0  0.51  0.45  1.0
  Br  Br3  1  0.0  0.85  0.34  1.0

Cu Ir Br Br
Cu Ir Br Br 0 1 o o o 2 3 o o o 