data_Li2CuIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.51
_cell_length_b   4.16
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CuIr
_chemical_formula_sum   'Li2 Cu1 Ir1'
_cell_volume   54.28
_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
  Li  Li2  1  0.0  0.0  0.14  1.0
  Li  Li3  1  0.25  0.08  0.31  1.0
  Cu  Cu0  1  0.0  0.0  0.69  1.0
  Ir  Ir1  1  0.25  0.08  0.87  1.0

data_Li2CuIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.51
_cell_length_b   4.16
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CuIr
_chemical_formula_sum   'Li2 Cu1 Ir1'
_cell_volume   54.28
_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
  Li  Li0  1  0.0  0.0  0.14  1.0
  Li  Li1  1  0.25  0.08  0.31  1.0
  Cu  Cu2  1  0.0  0.0  0.69  1.0
  Ir  Ir3  1  0.25  0.08  0.87  1.0

Li Li Cu Ir
Li Li Cu Ir 0 1 o o o 2 3 o o o 