data_Th3Pa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   6.06
_cell_angle_alpha   131.99
_cell_angle_beta   131.99
_cell_angle_gamma   70.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th3Pa
_chemical_formula_sum   'Th3 Pa1'
_cell_volume   120.57
_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  Th1  1  0.47  0.0  0.48  1.0
  Th  Th2  1  0.0  0.47  0.48  1.0
  Th  Th3  1  0.0  0.0  0.0  1.0
  Pa  Pa0  1  0.0  0.0  0.96  1.0

data_Th3Pa
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.97
_cell_length_b   6.97
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   125.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Th3Pa
_chemical_formula_sum   'Th6 Pa2'
_cell_volume   241.15
_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
  Th  Th0  4  0.27  0.27  0.01  1.0
  Th  Th1  2  0.0  0.0  0.0  1.0
  Pa  Pa2  2  0.0  0.0  0.96  1.0

Th Th Th Pa