data_[Sr20Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [13.1907]
_cell_length_b [13.1907]
_cell_length_c [7.0614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Sr5Hg3]
_chemical_formula_sum '[Sr20 Hg12]'
_cell_volume [1228.6445]
_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
[
  Sr  Sr0  16  0.0804  0.2094  0.0000  1.0
  Sr  Sr1  4  0.0000  0.5000  0.2500  1.0
  Hg  Hg2  8  0.1585  0.3415  0.5000  1.0
  Hg  Hg3  4  0.0000  0.0000  0.2500  1.0
]