data_[Sc4Zn1Hg5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Zn  1.6500  1.3500  0.8800
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5217]
_cell_length_b [3.5217]
_cell_length_c [17.2013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sc4ZnHg5]
_chemical_formula_sum '[Sc4 Zn1 Hg5]'
_cell_volume [213.3386]
_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  0.1920  1
  Sc  Sc1  2  0.0000  0.0000  0.3975  1
  Zn  Zn2  1  0.0000  0.0000  0.0000  1
  Hg  Hg3  2  0.5000  0.5000  0.0941  1
  Hg  Hg4  2  0.5000  0.5000  0.2975  1
  Hg  Hg5  1  0.5000  0.5000  0.5000  1
]