data_LaMoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   151.95
_cell_angle_beta   143.76
_cell_angle_gamma   46.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMoIr
_chemical_formula_sum   'La1 Mo1 Ir1'
_cell_volume   63.96
_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  0.0  0.0  0.48  1.0
  Mo  Mo2  1  0.0  0.0  0.23  1.0
  Ir  Ir0  1  0.0  0.0  0.84  1.0

data_LaMoIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   3.82
_cell_length_c   6.13
_cell_angle_alpha   108.12
_cell_angle_beta   104.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMoIr
_chemical_formula_sum   'La1 Mo1 Ir1'
_cell_volume   63.96
_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  0.52  0.52  0.52  1.0
  Mo  Mo1  1  0.77  0.77  0.77  1.0
  Ir  Ir2  1  0.16  0.16  0.16  1.0

La Mo Ir