data_[Ba18Ni3Ag3Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ni  1.9100  1.3500  0.7400
  Ag  1.9300  1.6000  1.0867
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.1259]
_cell_length_b [8.1259]
_cell_length_c [22.8510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ba6NiAgAu2]
_chemical_formula_sum '[Ba18 Ni3 Ag3 Au6]'
_cell_volume [1306.7185]
_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  9  0.0145  0.3476  0.9187  1.0
  Ba  Ba1  9  0.0228  0.6717  0.0788  1.0
  Ni  Ni2  3  0.0000  0.0000  0.3306  1.0
  Ag  Ag3  3  0.0000  0.0000  0.8314  1.0
  Au  Au4  3  0.0000  0.0000  0.5052  1.0
  Au  Au5  3  0.0000  0.0000  0.9975  1.0
]