data_Li2MoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.66
_cell_length_b   4.72
_cell_length_c   4.66
_cell_angle_alpha   90.0
_cell_angle_beta   92.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MoIr
_chemical_formula_sum   'Li2 Mo1 Ir1'
_cell_volume   58.44
_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  0.86  0.36  0.19  1.0
  Li  Li2  1  0.6  0.36  0.47  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.23  0.0  0.33  1.0

data_Li2MoIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.66
_cell_length_b   4.66
_cell_length_c   4.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MoIr
_chemical_formula_sum   'Li2 Mo1 Ir1'
_cell_volume   58.44
_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  0.14  0.81  0.64  1.0
  Li  Li1  1  0.4  0.53  0.64  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.77  0.67  0.0  1.0

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