data_LiReIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   145.15
_cell_angle_beta   129.13
_cell_angle_gamma   63.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiReIr
_chemical_formula_sum   'Li1 Re1 Ir1'
_cell_volume   41.24
_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  Li1  1  0.0  0.0  0.15  1.0
  Re  Re2  1  0.0  0.0  0.63  1.0
  Ir  Ir0  1  0.0  0.0  0.71  1.0

data_LiReIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   3.91
_cell_length_c   4.55
_cell_angle_alpha   115.44
_cell_angle_beta   107.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiReIr
_chemical_formula_sum   'Li1 Re1 Ir1'
_cell_volume   41.24
_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  0.85  0.85  0.85  1.0
  Re  Re1  1  0.37  0.37  0.37  1.0
  Ir  Ir2  1  0.29  0.29  0.29  1.0

Li Re Ir