data_[Hf8Th4C12]
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 [Cmcm]
_cell_length_a [3.7101]
_cell_length_b [11.6791]
_cell_length_c [8.9254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Hf2ThC3]
_chemical_formula_sum '[Hf8 Th4 C12]'
_cell_volume [386.7456]
_cell_formula_units_Z [4]
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
[
  Hf  Hf0  4  0.0000  0.0000  0.0000  1
  Th  Th1  4  0.0000  0.2868  0.2500  1
  Hf  Hf2  4  0.0000  0.4456  0.7500  1
  C  C3  8  0.0000  0.3701  0.5336  1
  C  C4  4  0.0000  0.0536  0.7500  1
]