data_[Th10C2N8]
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 [I4/m]
_cell_length_a [8.2449]
_cell_length_b [8.2449]
_cell_length_c [5.2226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Th5CN4]
_chemical_formula_sum '[Th10 C2 N8]'
_cell_volume [355.0206]
_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  8  0.1006  0.6988  0.0000  1
  Th  Th1  2  0.0000  0.0000  0.5000  1
  C  C2  2  0.0000  0.0000  0.0000  1
  N  N3  8  0.1033  0.7007  0.5000  1
]