data_[Sc4Fe1Hg3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Fe  1.8300  1.4000  0.8525
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.2676]
_cell_length_b [3.2676]
_cell_length_c [15.0304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sc4FeHg3]
_chemical_formula_sum '[Sc4 Fe1 Hg3]'
_cell_volume [160.4817]
_cell_formula_units_Z [1]
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  0.0000  0.0000  0.0983  1
  Sc  Sc1  2  0.0000  0.0000  0.3652  1
  Fe  Fe2  1  0.5000  0.5000  0.0000  1
  Hg  Hg3  2  0.5000  0.5000  0.2326  1
  Hg  Hg4  1  0.5000  0.5000  0.5000  1
]