data_[Ba12Hg8Sb4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hg  2.0000  1.5000  1.2450
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.9835]
_cell_length_b [8.4271]
_cell_length_c [17.9997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba3Hg2Sb]
_chemical_formula_sum '[Ba12 Hg8 Sb4]'
_cell_volume [907.6067]
_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
[
  Ba  Ba0  8  0.0000  0.2500  0.1678  1
  Ba  Ba1  4  0.0000  0.2483  0.5000  1
  Hg  Hg2  4  0.0000  0.5000  0.3427  1
  Hg  Hg3  2  0.0000  0.0000  0.0000  1
  Hg  Hg4  2  0.0000  0.5000  0.0000  1
  Sb  Sb5  4  0.0000  0.0000  0.3340  1
]