data_ThMg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThMg
_chemical_formula_sum   'Th2 Mg2'
_cell_volume   159.79
_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
  Th  Th2  1  0.73  0.58  0.54  1.0
  Th  Th3  1  0.0  0.16  0.63  1.0
  Mg  Mg0  1  0.0  0.16  0.54  1.0
  Mg  Mg1  1  0.73  0.58  0.63  1.0

data_ThMg
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ThMg
_chemical_formula_sum   'Th2 Mg2'
_cell_volume   159.79
_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
  Th  Th0  2  0.37  0.21  0.46  1.0
  Mg  Mg1  2  0.37  0.21  0.54  1.0

Th Th Mg Mg
Th Th Mg Mg 0 3 o o o 1 2 o o o 