data_[Th4V8C12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  V  1.6300  1.3500  0.7775
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.6878]
_cell_length_b [11.1840]
_cell_length_c [4.9161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ThV2C3]
_chemical_formula_sum '[Th4 V8 C12]'
_cell_volume [312.7230]
_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
[
  Th  Th0  4  0.0000  0.2561  0.7500  1
  V  V1  8  0.2279  0.0000  0.0000  1
  C  C2  8  0.1262  0.3670  0.2500  1
  C  C3  4  0.0000  0.0865  0.2500  1
]