data_ThV3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   4.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThV3
_chemical_formula_sum   'Th2 V6'
_cell_volume   152.73
_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  Th0  1  0.0  0.55  0.16  1.0
  Th  Th1  1  0.08  0.78  0.49  1.0
  V  V2  1  0.0  0.4  0.49  1.0
  V  V3  1  0.86  0.63  0.49  1.0
  V  V4  1  0.14  0.63  0.49  1.0
  V  V5  1  0.08  0.93  0.16  1.0
  V  V6  1  0.22  0.7  0.16  1.0
  V  V7  1  0.94  0.7  0.16  1.0

data_ThV3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.65
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ThV3
_chemical_formula_sum   'Th2 V6'
_cell_volume   152.73
_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  0.16  0.04  0.61  1.0
  V  V1  2  0.16  0.1  0.46  1.0
  V  V2  2  0.16  0.82  0.46  1.0
  V  V3  2  0.16  0.96  0.24  1.0

Th Th V V V V V V