data_Th3B2C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71
_cell_length_b   3.79
_cell_length_c   9.24
_cell_angle_alpha   90.0
_cell_angle_beta   99.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th3B2C3
_chemical_formula_sum   'Th3 B2 C3'
_cell_volume   127.93
_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  Th5  1  0.86  0.89  0.0  1.0
  Th  Th6  1  0.15  0.0  0.34  1.0
  Th  Th7  1  0.98  0.0  0.76  1.0
  B  B0  1  0.42  0.89  0.08  1.0
  B  B1  1  0.71  0.89  0.02  1.0
  C  C2  1  0.26  0.89  0.59  1.0
  C  C3  1  0.87  0.89  0.51  1.0
  C  C4  1  0.0  0.0  0.0  1.0

data_Th3B2C3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   3.79
_cell_length_c   9.24
_cell_angle_alpha   90.0
_cell_angle_beta   99.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th3B2C3
_chemical_formula_sum   'Th3 B2 C3'
_cell_volume   127.93
_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  0.15  0.0  0.34  1.0
  Th  Th1  1  0.86  0.89  0.0  1.0
  Th  Th2  1  0.98  0.0  0.76  1.0
  B  B3  1  0.42  0.89  0.08  1.0
  B  B4  1  0.71  0.89  0.02  1.0
  C  C5  1  0.0  0.0  0.0  1.0
  C  C6  1  0.26  0.89  0.59  1.0
  C  C7  1  0.87  0.89  0.51  1.0

Th Th Th B B C C C
Th Th Th B B C C C 0 4 o o o 0 7 + + o 0 2 o + - 1 6 - - o 1 5 o - o 2 6 o - o 2 5 + - o 2 7 + o + 3 4 o o o 5 6 - o o 