data_LaIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   8.01
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaIr2
_chemical_formula_sum   'La2 Ir4'
_cell_volume   113.53
_cell_formula_units_Z   2
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  La4  1  0.0  0.0  0.0  1.0
  La  La5  1  0.48  0.0  0.39  1.0
  Ir  Ir0  1  0.54  0.7  0.0  1.0
  Ir  Ir1  1  0.94  0.7  0.39  1.0
  Ir  Ir2  1  0.03  0.31  0.39  1.0
  Ir  Ir3  1  0.43  0.31  0.0  1.0

data_LaIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.78
_cell_length_c   8.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaIr2
_chemical_formula_sum   'La2 Ir4'
_cell_volume   113.53
_cell_formula_units_Z   2
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  La0  1  0.0  0.0  0.0  1.0
  La  La1  1  0.52  0.61  1.0  1.0
  Ir  Ir2  1  0.06  0.61  0.3  1.0
  Ir  Ir3  1  0.46  0.0  0.3  1.0
  Ir  Ir4  1  0.57  0.0  0.69  1.0
  Ir  Ir5  1  0.97  0.61  0.69  1.0

La La Ir Ir Ir Ir
La La Ir Ir Ir Ir 0 3 - - o 0 2 - - o 0 2 o - o 0 5 - o o 0 5 o o o 0 1 - o o 0 1 o o o 0 0 + o o 0 4 o o o 1 3 - - o 1 3 o - o 1 5 o o o 1 4 o o o 1 4 + o o 1 1 + o o 1 2 o - o 2 3 - o o 2 3 o o o 2 2 + o o 3 3 + o o 4 5 - o o 4 5 o o o 