data_Pm3Th
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   6.27
_cell_angle_alpha   131.42
_cell_angle_beta   131.42
_cell_angle_gamma   71.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pm3Th
_chemical_formula_sum   'Pm3 Th1'
_cell_volume   135.84
_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
  Pm  Pm0  1  0.58  0.0  0.55  1.0
  Pm  Pm1  1  0.0  0.58  0.55  1.0
  Pm  Pm2  1  0.0  0.0  0.0  1.0
  Th  Th3  1  0.0  0.0  0.1  1.0

data_Pm3Th
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.3
_cell_length_b   7.3
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   125.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Pm3Th
_chemical_formula_sum   'Pm6 Th2'
_cell_volume   271.68
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Pm  Pm0  4  0.24  0.21  0.03  1.0
  Pm  Pm1  2  0.0  0.0  0.0  1.0
  Th  Th2  2  0.4  0.5  0.9  1.0

Pm Pm Pm Th