data_LiCu2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.62
_cell_angle_alpha   97.73
_cell_angle_beta   97.73
_cell_angle_gamma   31.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu2Ir
_chemical_formula_sum   'Li1 Cu2 Ir1'
_cell_volume   51.36
_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  Li3  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.68  0.0  0.42  1.0
  Cu  Cu1  1  0.53  0.0  0.16  1.0
  Ir  Ir2  1  0.1  0.0  0.29  1.0

data_LiCu2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.54
_cell_length_b   4.6
_cell_length_c   4.62
_cell_angle_alpha   97.73
_cell_angle_beta   90.0
_cell_angle_gamma   106.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu2Ir
_chemical_formula_sum   'Li1 Cu2 Ir1'
_cell_volume   51.36
_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  0.0  1.0
  Cu  Cu1  1  0.0  0.32  0.58  1.0
  Cu  Cu2  1  0.0  0.47  0.84  1.0
  Ir  Ir3  1  0.0  0.9  0.71  1.0

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