data_ThIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   3.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThIr
_chemical_formula_sum   'Th1 Ir1'
_cell_volume   49.46
_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
  Th  Th1  1  0.95  0.12  0.88  1.0
  Ir  Ir0  1  0.0  0.0  0.0  1.0

data_ThIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   3.9
_cell_length_c   3.9
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThIr
_chemical_formula_sum   'Th1 Ir1'
_cell_volume   49.46
_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
  Th  Th0  1  0.88  0.95  0.12  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0

Th Ir
Th Ir 0 1 + o + 