data_Li2MnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   5.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MnIr
_chemical_formula_sum   'Li2 Mn1 Ir1'
_cell_volume   58.52
_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  0.92  1.0
  Li  Li2  1  0.56  0.56  0.45  1.0
  Mn  Mn3  1  0.0  0.0  0.2  1.0
  Ir  Ir0  1  0.56  0.56  0.4  1.0

data_Li2MnIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   5.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2MnIr
_chemical_formula_sum   'Li4 Mn2 Ir2'
_cell_volume   117.04
_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  0.0  0.0  0.92  1.0
  Li  Li1  2  0.06  0.5  0.45  1.0
  Mn  Mn2  2  0.0  0.0  0.2  1.0
  Ir  Ir3  2  0.06  0.5  0.4  1.0

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