data_LiGa2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.88
_cell_angle_alpha   100.02
_cell_angle_beta   100.02
_cell_angle_gamma   38.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiGa2Ir
_chemical_formula_sum   'Li1 Ga2 Ir1'
_cell_volume   60.21
_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
  Ga  Ga0  1  0.17  0.0  0.29  1.0
  Ga  Ga1  1  0.37  0.0  0.51  1.0
  Ir  Ir2  1  0.77  0.0  0.4  1.0

data_LiGa2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.48
_cell_length_c   4.88
_cell_angle_alpha   100.02
_cell_angle_beta   90.0
_cell_angle_gamma   109.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiGa2Ir
_chemical_formula_sum   'Li1 Ga2 Ir1'
_cell_volume   60.21
_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
  Ga  Ga1  1  0.0  0.63  0.49  1.0
  Ga  Ga2  1  0.0  0.83  0.71  1.0
  Ir  Ir3  1  0.0  0.23  0.6  1.0

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