data_[Sc4Hg4B4]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.0311]
_cell_length_b [3.5786]
_cell_length_c [6.4807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4371]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ScHgB]
_chemical_formula_sum '[Sc4 Hg4 B4]'
_cell_volume [209.4386]
_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  2  0.1994  0.5000  0.8076  1
  Sc  Sc1  2  0.4901  0.5000  0.5038  1
  Hg  Hg2  2  0.2624  0.0000  0.2301  1
  Hg  Hg3  2  0.4829  0.5000  0.0165  1
  B  B4  2  0.2784  0.0000  0.5856  1
  B  B5  2  0.4234  0.0000  0.7299  1
]