data_Tm3Th
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   131.36
_cell_angle_beta   131.36
_cell_angle_gamma   71.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm3Th
_chemical_formula_sum   'Tm3 Th1'
_cell_volume   123.84
_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
  Tm  Tm0  1  0.5  0.0  0.47  1.0
  Tm  Tm1  1  0.0  0.5  0.47  1.0
  Tm  Tm2  1  0.0  0.0  0.0  1.0
  Th  Th3  1  0.0  0.0  0.94  1.0

data_Tm3Th
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.08
_cell_length_b   7.08
_cell_length_c   6.08
_cell_angle_alpha   90.0
_cell_angle_beta   125.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tm3Th
_chemical_formula_sum   'Tm6 Th2'
_cell_volume   247.68
_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
  Tm  Tm0  4  0.28  0.25  0.03  1.0
  Tm  Tm1  2  0.0  0.0  0.0  1.0
  Th  Th2  2  0.06  0.0  0.06  1.0

Tm Tm Tm Th