data_[Ba96Cu40Hg24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [19.6046]
_cell_length_b [19.6046]
_cell_length_c [19.6046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ba12Cu5Hg3]
_chemical_formula_sum '[Ba96 Cu40 Hg24]'
_cell_volume [7534.8676]
_cell_formula_units_Z [8]
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  96  0.0265  0.0643  0.6504  1
  Cu  Cu1  24  0.0000  0.2500  0.3750  1
  Cu  Cu2  16  0.0000  0.0000  0.0000  1
  Hg  Hg3  24  0.0000  0.2500  0.1250  1
]