data_[Ba16Hg4Pt2]
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
  Pt  2.2800  1.3500  0.8050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.3143]
_cell_length_b [5.9000]
_cell_length_c [8.0312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2803]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8Hg2Pt]
_chemical_formula_sum '[Ba16 Hg4 Pt2]'
_cell_volume [978.7496]
_cell_formula_units_Z [2]
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  4  0.0329  0.0000  0.8076  1.0
  Ba  Ba1  4  0.0874  0.5000  0.4080  1.0
  Ba  Ba2  4  0.1534  0.5000  0.9661  1.0
  Ba  Ba3  4  0.2149  0.0000  0.3184  1.0
  Hg  Hg4  4  0.1891  0.0000  0.7309  1.0
  Pt  Pt5  2  0.0000  0.5000  0.0000  1.0
]