data_LaIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   8.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaIr
_chemical_formula_sum   'La2 Ir2'
_cell_volume   113.84
_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  La2  1  0.0  0.28  0.42  1.0
  La  La3  1  0.97  0.14  0.03  1.0
  Ir  Ir0  1  0.0  0.28  0.76  1.0
  Ir  Ir1  1  0.97  0.14  0.69  1.0

data_LaIr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   8.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LaIr
_chemical_formula_sum   'La2 Ir2'
_cell_volume   113.84
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.49  0.93  0.81  1.0
  Ir  Ir1  2  0.49  0.93  0.47  1.0

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