data_[Th10C4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.4501]
_cell_length_b [3.7683]
_cell_length_c [6.3066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7402]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th5(CN)2]
_chemical_formula_sum '[Th10 C4 N4]'
_cell_volume [401.0541]
_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  0.1008  0.0000  0.5645  1
  Th  Th1  4  0.1906  0.5000  0.1695  1
  Th  Th2  2  0.0000  0.0000  0.0000  1
  C  C3  4  0.0679  0.5000  0.2848  1
  N  N4  4  0.1434  0.0000  0.9509  1
]