data_CuReIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   130.93
_cell_angle_beta   130.93
_cell_angle_gamma   71.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuReIr2
_chemical_formula_sum   'Cu1 Re1 Ir2'
_cell_volume   56.18
_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  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.76  1.0
  Ir  Ir1  1  0.93  0.0  0.88  1.0
  Ir  Ir2  1  0.0  0.93  0.88  1.0

data_CuReIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   4.65
_cell_angle_alpha   90.0
_cell_angle_beta   125.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuReIr2
_chemical_formula_sum   'Cu2 Re2 Ir4'
_cell_volume   112.36
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Re  Re1  2  0.0  0.0  0.76  1.0
  Ir  Ir2  4  0.03  0.03  0.95  1.0

Cu Re Ir Ir