data_Cu2ReIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.61
_cell_angle_alpha   99.3
_cell_angle_beta   99.3
_cell_angle_gamma   34.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2ReIr
_chemical_formula_sum   'Cu2 Re1 Ir1'
_cell_volume   54.14
_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  0.99  0.0  0.11  1.0
  Cu  Cu1  1  0.43  0.0  0.03  1.0
  Re  Re3  1  0.61  0.0  0.3  1.0
  Ir  Ir2  1  0.99  0.0  0.39  1.0

data_Cu2ReIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   4.6
_cell_length_c   4.61
_cell_angle_alpha   99.3
_cell_angle_beta   90.0
_cell_angle_gamma   107.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2ReIr
_chemical_formula_sum   'Cu2 Re1 Ir1'
_cell_volume   54.14
_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  0.01  0.89  1.0
  Re  Re1  1  0.0  0.39  0.7  1.0
  Cu  Cu2  1  0.0  0.57  0.97  1.0
  Ir  Ir3  1  0.0  0.01  0.61  1.0

Cu Cu Re Ir