data_[Ba4In12Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.1824]
_cell_length_b [4.6076]
_cell_length_c [12.1407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaIn3Ni]
_chemical_formula_sum '[Ba4 In12 Ni4]'
_cell_volume [513.6573]
_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  0.1810  0.2500  0.9968  1.0
  In  In1  4  0.0564  0.2500  0.4218  1.0
  In  In2  4  0.1288  0.7500  0.7792  1.0
  In  In3  4  0.1295  0.7500  0.2235  1.0
  Ni  Ni4  4  0.0984  0.2500  0.6458  1.0
]