data_[Sc16Nb8Tl12C12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Nb  1.6000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9624]
_cell_length_b [5.7683]
_cell_length_c [15.2661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9996]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sc4Nb2(TlC)3]
_chemical_formula_sum '[Sc16 Nb8 Tl12 C12]'
_cell_volume [854.8039]
_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
[
  Sc  Sc0  8  0.1119  0.0738  0.5836  1
  Sc  Sc1  8  0.2166  0.0889  0.9164  1
  Nb  Nb2  8  0.0626  0.4127  0.4273  1
  Tl  Tl3  8  0.1568  0.4243  0.7474  1
  Tl  Tl4  4  0.0000  0.1037  0.2500  1
  C  C5  8  0.0789  0.2630  1.0000  1
  C  C6  4  0.2500  0.2500  0.5000  1
]