data_LiMoIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   147.24
_cell_angle_beta   126.95
_cell_angle_gamma   63.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMoIr2
_chemical_formula_sum   'Li1 Mo1 Ir2'
_cell_volume   55.22
_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  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.29  1.0
  Ir  Ir0  1  0.43  0.0  0.01  1.0
  Ir  Ir1  1  0.0  0.26  0.28  1.0

data_LiMoIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.51
_cell_length_c   5.05
_cell_angle_alpha   116.53
_cell_angle_beta   106.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMoIr2
_chemical_formula_sum   'Li1 Mo1 Ir2'
_cell_volume   55.22
_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
  Mo  Mo1  1  0.0  0.29  0.29  1.0
  Ir  Ir2  1  0.0  0.01  0.59  1.0
  Ir  Ir3  1  0.74  0.02  0.02  1.0

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