data_Li2GaIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   146.25
_cell_angle_beta   132.06
_cell_angle_gamma   59.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2GaIr
_chemical_formula_sum   'Li2 Ga1 Ir1'
_cell_volume   55.3
_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  0.09  0.2  1.0
  Li  Li3  1  0.49  0.0  0.25  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.45  1.0

data_Li2GaIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   4.17
_cell_length_c   5.13
_cell_angle_alpha   113.97
_cell_angle_beta   106.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2GaIr
_chemical_formula_sum   'Li2 Ga1 Ir1'
_cell_volume   55.3
_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  0.25  0.76  1.0
  Li  Li1  1  0.91  0.12  0.12  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.45  0.45  1.0

Li Li Ga Ir
Li Li Ga Ir 0 2 o o o 0 1 o o o 0 3 o o o 1 2 o o o 1 3 + o o 