data_[Sc36Sn18C3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Sn  1.9600  1.4500  0.8300
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.1337]
_cell_length_b [11.1337]
_cell_length_c [12.9129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sc12Sn6C]
_chemical_formula_sum '[Sc36 Sn18 C3]'
_cell_volume [1386.2285]
_cell_formula_units_Z [3]
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  18  0.0269  0.1826  0.3881  1
  Sc  Sc1  18  0.0289  0.8512  0.8959  1
  Sn  Sn2  18  0.0037  0.3811  0.2480  1
  C  C3  3  0.0000  0.0000  0.0000  1
]