data_[Th10Te8C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Te  2.1000  1.4000  1.2933
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [9.7330]
_cell_length_b [9.7330]
_cell_length_c [6.1339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Th5Te4C]
_chemical_formula_sum '[Th10 Te8 C2]'
_cell_volume [581.0669]
_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  0.0947  0.7566  0.0000  1
  Th  Th1  2  0.0000  0.0000  0.5000  1
  Te  Te2  8  0.0796  0.6831  0.5000  1
  C  C3  2  0.0000  0.0000  0.0000  1
]