data_[Ba4Na5Ni2]
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 [P2/m]
_cell_length_a [9.7744]
_cell_length_b [4.2057]
_cell_length_c [10.9760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5195]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ba4Na5Ni2]
_chemical_formula_sum '[Ba4 Na5 Ni2]'
_cell_volume [449.1131]
_cell_formula_units_Z [1]
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  2  0.1585  0.5000  0.8088  1
  Ba  Ba1  2  0.1960  0.5000  0.4423  1
  Na  Na2  2  0.1728  0.0000  0.1330  1
  Na  Na3  2  0.4684  0.0000  0.6726  1
  Na  Na4  1  0.5000  0.0000  0.0000  1
  Ni  Ni5  2  0.0410  0.0000  0.6051  1
]