data_[Th16C8N8]
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/c]
_cell_length_a [7.4439]
_cell_length_b [14.9939]
_cell_length_c [6.4471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0154]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Th2CN]
_chemical_formula_sum '[Th16 C8 N8]'
_cell_volume [589.3302]
_cell_formula_units_Z [8]
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  8  0.2493  0.4374  0.2485  1
  Th  Th1  8  0.2498  0.8124  0.7485  1
  C  C2  4  0.0000  0.0637  0.2500  1
  C  C3  4  0.0000  0.3113  0.2500  1
  N  N4  4  0.0000  0.1849  0.7500  1
  N  N5  4  0.0000  0.4401  0.7500  1
]