data_[Sc4Hg4W4]
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
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [3.7868]
_cell_length_b [4.4157]
_cell_length_c [13.7363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [ScHgW]
_chemical_formula_sum '[Sc4 Hg4 W4]'
_cell_volume [229.6877]
_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  0.0000  0.0000  0.3278  1
  Hg  Hg1  4  0.0000  0.0000  0.0021  1
  W  W2  4  0.0000  0.0000  0.6701  1
]