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 [Pnma]
_cell_length_a [6.3261]
_cell_length_b [8.2018]
_cell_length_c [7.8649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sc3HgC]
_chemical_formula_sum '[Sc12 Hg4 C4]'
_cell_volume [408.0771]
_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  0.0697  0.5717  0.8524  1
  Sc  Sc1  4  0.2213  0.7500  0.2499  1
  Hg  Hg2  4  0.0000  0.0000  0.5000  1
  C  C3  4  0.0183  0.2500  0.9557  1
]