data_[Ba8Si16Ni16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.4424]
_cell_length_b [10.6353]
_cell_length_c [11.0997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Ba(SiNi)2]
_chemical_formula_sum '[Ba8 Si16 Ni16]'
_cell_volume [760.5090]
_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  8  0.0000  0.0000  0.0000  1.0
  Si  Si1  16  0.0000  0.1700  0.5000  1.0
  Ni  Ni2  16  0.0000  0.0000  0.3736  1.0
]