data_[Ba2Ni4Bi4]
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
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.8196]
_cell_length_b [4.7435]
_cell_length_c [10.5804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba(NiBi)2]
_chemical_formula_sum '[Ba2 Ni4 Bi4]'
_cell_volume [241.8134]
_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  2  0.2581  0.2500  0.7602  1.0
  Ni  Ni1  2  0.2458  0.2500  0.3778  1.0
  Ni  Ni2  2  0.3069  0.7500  0.0013  1.0
  Bi  Bi3  2  0.2186  0.2500  0.1193  1.0
  Bi  Bi4  2  0.2496  0.7500  0.5006  1.0
]