data_LaMo2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   5.82
_cell_angle_alpha   106.8
_cell_angle_beta   106.8
_cell_angle_gamma   36.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMo2Ir
_chemical_formula_sum   'La1 Mo2 Ir1'
_cell_volume   82.39
_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  La1  1  0.71  0.0  0.42  1.0
  Mo  Mo2  1  0.58  0.0  0.07  1.0
  Mo  Mo3  1  0.08  0.0  0.17  1.0
  Ir  Ir0  1  0.92  0.0  0.2  1.0

data_LaMo2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.99
_cell_length_c   5.82
_cell_angle_alpha   106.8
_cell_angle_beta   90.0
_cell_angle_gamma   108.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMo2Ir
_chemical_formula_sum   'La1 Mo2 Ir1'
_cell_volume   82.39
_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  La0  1  0.0  0.29  0.58  1.0
  Mo  Mo1  1  0.0  0.42  0.93  1.0
  Mo  Mo2  1  0.0  0.92  0.83  1.0
  Ir  Ir3  1  0.0  0.08  0.8  1.0

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