data_[Ba28Na2Ni2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Na  0.9300  1.8000  1.1600
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [12.4104]
_cell_length_b [10.6036]
_cell_length_c [14.0901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ba14NaNi]
_chemical_formula_sum '[Ba28 Na2 Ni2]'
_cell_volume [1854.1906]
_cell_formula_units_Z [2]
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  0.3122  0.1961  0.6277  1
  Ba  Ba1  4  0.0000  0.2194  0.8467  1
  Ba  Ba2  4  0.2308  0.0000  0.3454  1
  Ba  Ba3  4  0.2840  0.0000  0.8948  1
  Ba  Ba4  4  0.5000  0.2255  0.3689  1
  Ba  Ba5  2  0.0000  0.0000  0.1104  1
  Ba  Ba6  2  0.0000  0.0000  0.5872  1
  Na  Na7  2  0.5000  0.0000  0.1254  1
  Ni  Ni8  2  0.5000  0.0000  0.7542  1
]