data_[Ba36Ag18Hg3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ag  1.9300  1.6000  1.0867
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.3227]
_cell_length_b [15.3227]
_cell_length_c [13.7528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba12Ag6Hg]
_chemical_formula_sum '[Ba36 Ag18 Hg3]'
_cell_volume [2796.3430]
_cell_formula_units_Z [3]
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  18  0.0278  0.2098  0.3870  1.0
  Ba  Ba1  18  0.0351  0.2073  0.8831  1.0
  Ag  Ag2  18  0.0412  0.2615  0.6425  1.0
  Hg  Hg3  3  0.0000  0.0000  0.0000  1.0
]