data_[Y2Th10C12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Th  1.3000  1.8000  1.0800
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4999]
_cell_length_b [11.2559]
_cell_length_c [6.5012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4863]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [YTh5C6]
_chemical_formula_sum '[Y2 Th10 C12]'
_cell_volume [448.4020]
_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
[
  Y  Y0  2  0.0000  0.0000  0.0000  1
  Th  Th1  4  0.0000  0.1657  0.5000  1
  Th  Th2  4  0.0000  0.3330  0.0000  1
  Th  Th3  2  0.0000  0.5000  0.5000  1
  C  C4  8  0.2474  0.3315  0.7478  1
  C  C5  4  0.2462  0.5000  0.2505  1
]