data_[Sc2Ti2Hg2C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  Hg  2.0000  1.5000  1.2450
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.2210]
_cell_length_b [3.2210]
_cell_length_c [14.6080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [ScTiHgC]
_chemical_formula_sum '[Sc2 Ti2 Hg2 C2]'
_cell_volume [131.2475]
_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
[
  Sc  Sc0  2  0.3333  0.6667  0.1723  1
  Ti  Ti1  2  0.6667  0.3333  0.3343  1
  Hg  Hg2  1  0.3333  0.6667  0.5000  1
  Hg  Hg3  1  0.6667  0.3333  0.0000  1
  C  C4  2  0.0000  0.0000  0.2640  1
]