data_LaIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   4.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaIr3
_chemical_formula_sum   'La2 Ir6'
_cell_volume   142.7
_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  La6  1  0.04  0.12  0.17  1.0
  La  La7  1  0.04  0.88  0.5  1.0
  Ir  Ir0  1  0.04  0.23  0.17  1.0
  Ir  Ir1  1  0.74  0.7  0.17  1.0
  Ir  Ir2  1  0.34  0.7  0.17  1.0
  Ir  Ir3  1  0.04  0.77  0.5  1.0
  Ir  Ir4  1  0.34  0.3  0.5  1.0
  Ir  Ir5  1  0.74  0.3  0.5  1.0

data_LaIr3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.67
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   117.71
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LaIr3
_chemical_formula_sum   'La2 Ir6'
_cell_volume   142.7
_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  0.17  0.0  0.88  1.0
  Ir  Ir1  2  0.17  0.0  0.77  1.0
  Ir  Ir2  2  0.17  0.3  0.3  1.0
  Ir  Ir3  2  0.17  0.7  0.3  1.0

La La Ir Ir Ir Ir Ir Ir
La La Ir Ir Ir Ir Ir Ir 0 2 o o o 0 3 - - o 0 6 o o o 0 7 - o o 1 5 o o o 1 3 - o o 1 4 o o o 1 6 o + o 2 4 o o o 2 6 o o o 2 7 - o o 3 4 o o o 3 5 + o o 3 7 o o o 4 5 o o o 4 6 o o o 5 7 - o o 6 7 o o o 