data_[Zr4Sc4Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.6244]
_cell_length_b [20.5650]
_cell_length_c [4.6220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ZrScHg3]
_chemical_formula_sum '[Zr4 Sc4 Hg12]'
_cell_volume [439.5510]
_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
[
  Zr  Zr0  4  0.0000  0.1498  0.7500  1
  Sc  Sc1  4  0.0000  0.3496  0.7500  1
  Hg  Hg2  4  0.0000  0.0518  0.2500  1
  Hg  Hg3  4  0.0000  0.2496  0.2500  1
  Hg  Hg4  4  0.0000  0.4460  0.2500  1
]