data_LaIn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   49.56
_cell_angle_beta   49.56
_cell_angle_gamma   49.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaIn2Ir
_chemical_formula_sum   'La1 In2 Ir1'
_cell_volume   100.68
_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
  La  La3  1  0.0  0.0  0.71  1.0
  In  In0  1  0.0  0.0  0.46  1.0
  In  In1  1  0.0  0.0  0.91  1.0
  Ir  Ir2  1  0.0  0.0  0.52  1.0

data_LaIn2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.33
_cell_length_b   4.81
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   118.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaIn2Ir
_chemical_formula_sum   'La2 In4 Ir2'
_cell_volume   201.35
_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
  La  La0  2  0.0  0.0  0.71  1.0
  In  In1  2  0.0  0.0  0.46  1.0
  In  In2  2  0.0  0.0  0.91  1.0
  Ir  Ir3  2  -0.0  0.0  0.52  1.0

La In In Ir
La In In Ir 0 3 o o o 0 2 o o o 1 3 o o o 