data_TmTh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmTh3
_chemical_formula_sum   'Tm2 Th6'
_cell_volume   257.65
_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
  Tm  Tm6  1  0.0  0.11  0.47  1.0
  Tm  Tm7  1  0.56  0.05  0.41  1.0
  Th  Th0  1  0.0  0.08  0.41  1.0
  Th  Th1  1  0.76  0.12  0.41  1.0
  Th  Th2  1  0.24  0.12  0.41  1.0
  Th  Th3  1  0.56  0.08  0.47  1.0
  Th  Th4  1  0.8  0.04  0.47  1.0
  Th  Th5  1  0.31  0.04  0.47  1.0

data_TmTh3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.88
_cell_length_b   7.11
_cell_length_c   7.11
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TmTh3
_chemical_formula_sum   'Tm2 Th6'
_cell_volume   257.65
_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
  Tm  Tm0  2  0.03  0.72  0.03  1.0
  Th  Th1  2  0.03  0.03  0.96  1.0
  Th  Th2  2  0.03  0.28  0.0  1.0
  Th  Th3  2  0.03  0.52  0.96  1.0

Tm Tm Th Th Th Th Th Th