data_[Sc12Hg4C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Hg  2.0000  1.5000  1.2450
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2661]
_cell_length_b [5.9304]
_cell_length_c [8.6091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6145]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sc3HgC]
_chemical_formula_sum '[Sc12 Hg4 C4]'
_cell_volume [383.6811]
_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  4  0.0655  0.5748  0.8582  1
  Sc  Sc1  4  0.1880  0.0749  0.0491  1
  Sc  Sc2  4  0.3516  0.6206  0.2547  1
  Hg  Hg3  4  0.4014  0.1864  0.4087  1
  C  C4  4  0.0777  0.7493  0.1083  1
]