data_LiTiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25
_cell_length_b   7.03
_cell_length_c   2.74
_cell_angle_alpha   83.57
_cell_angle_beta   74.39
_cell_angle_gamma   22.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiIr
_chemical_formula_sum   'Li1 Ti1 Ir1'
_cell_volume   46.65
_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  0.47  0.31  0.02  1.0
  Ti  Ti2  1  0.47  0.31  0.75  1.0
  Ir  Ir0  1  0.47  0.31  0.72  1.0

data_LiTiIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.94
_cell_length_b   13.75
_cell_length_c   2.74
_cell_angle_alpha   90.0
_cell_angle_beta   122.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiTiIr
_chemical_formula_sum   'Li2 Ti2 Ir2'
_cell_volume   93.3
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.47  0.0  0.49  1.0
  Ti  Ti1  2  0.47  0.0  0.22  1.0
  Ir  Ir2  2  0.47  0.0  0.19  1.0

Li Ti Ir