data_[Ba4Si8Ni12]
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 [C2/m]
_cell_length_a [14.7674]
_cell_length_b [3.9320]
_cell_length_c [7.8789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1109]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaSi2Ni3]
_chemical_formula_sum '[Ba4 Si8 Ni12]'
_cell_volume [420.7724]
_cell_formula_units_Z [4]
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  0.1482  0.0000  0.0662  1.0
  Si  Si1  4  0.0243  0.5000  0.2381  1.0
  Si  Si2  4  0.1759  0.0000  0.6263  1.0
  Ni  Ni3  4  0.0333  0.0000  0.3783  1.0
  Ni  Ni4  4  0.0891  0.5000  0.6349  1.0
  Ni  Ni5  4  0.1861  0.5000  0.4459  1.0
]