data_[Pr2Th6C16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Th  1.3000  1.8000  1.0800
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.9922]
_cell_length_b [6.9922]
_cell_length_c [8.2891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [PrTh3C8]
_chemical_formula_sum '[Pr2 Th6 C16]'
_cell_volume [405.2578]
_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
[
  Pr  Pr0  2  0.0000  0.0000  0.0000  1
  Th  Th1  4  0.0000  0.5000  0.2500  1
  Th  Th2  2  0.0000  0.0000  0.5000  1
  C  C3  8  0.1668  0.1668  0.7404  1
  C  C4  8  0.2443  0.2443  0.3607  1
]