data_[Hf2Th6C8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Th  1.3000  1.8000  1.0800
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.1500]
_cell_length_b [7.1717]
_cell_length_c [5.6376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [HfTh3C4]
_chemical_formula_sum '[Hf2 Th6 C8]'
_cell_volume [329.5137]
_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  4  0.2493  0.6693  0.0339  1
  Hf  Hf1  2  0.0000  0.1729  0.0231  1
  Th  Th2  2  0.0000  0.8525  0.5339  1
  C  C3  4  0.2370  0.3231  0.0859  1
  C  C4  2  0.0000  0.1764  0.6375  1
  C  C5  2  0.0000  0.8643  0.0810  1
]