data_[Ba2In8Ni2]
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 [Pmma]
_cell_length_a [8.5701]
_cell_length_b [4.4540]
_cell_length_c [8.1607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [BaIn4Ni]
_chemical_formula_sum '[Ba2 In8 Ni2]'
_cell_volume [311.5038]
_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  0.2500  0.0000  0.5952  1.0
  In  In1  4  0.0699  0.5000  0.2806  1.0
  In  In2  2  0.0000  0.0000  0.0000  1.0
  In  In3  2  0.2500  0.5000  0.9362  1.0
  Ni  Ni4  2  0.2500  0.0000  0.1670  1.0
]