data_Ga2CuIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   3.54
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2CuIr
_chemical_formula_sum   'Ga2 Cu1 Ir1'
_cell_volume   56.38
_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
  Ga  Ga1  1  0.47  0.77  0.35  1.0
  Ga  Ga2  1  0.47  0.77  0.08  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.71  1.0

data_Ga2CuIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   3.54
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2CuIr
_chemical_formula_sum   'Ga2 Cu1 Ir1'
_cell_volume   56.38
_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
  Ga  Ga0  1  0.47  0.77  0.08  1.0
  Ga  Ga1  1  0.47  0.77  0.35  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.71  1.0

Ga Ga Cu Ir
Ga Ga Cu Ir 0 1 o o o 1 2 o + o 1 2 + + o 2 3 o o - 