data_[Sc16Sn4Hg2]
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
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.0922]
_cell_length_b [4.7795]
_cell_length_c [6.3233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2148]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc8Sn2Hg]
_chemical_formula_sum '[Sc16 Sn4 Hg2]'
_cell_volume [527.6248]
_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  4  0.0181  0.0000  0.7636  1
  Sc  Sc1  4  0.0921  0.5000  0.4765  1
  Sc  Sc2  4  0.1560  0.5000  0.9986  1
  Sc  Sc3  4  0.2168  0.0000  0.3171  1
  Sn  Sn4  4  0.1790  0.0000  0.7485  1
  Hg  Hg5  2  0.0000  0.5000  0.0000  1
]