data_[Ba6Ni9Sn6]
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
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.4349]
_cell_length_b [4.4349]
_cell_length_c [31.9862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba2Ni3Sn2]
_chemical_formula_sum '[Ba6 Ni9 Sn6]'
_cell_volume [544.8285]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.2438  1
  Ba  Ba1  3  0.0000  0.0000  0.7497  1
  Ni  Ni2  3  0.0000  0.0000  0.1481  1
  Ni  Ni3  3  0.0000  0.0000  0.3388  1
  Ni  Ni4  3  0.0000  0.0000  0.6527  1
  Sn  Sn5  3  0.0000  0.0000  0.4961  1
  Sn  Sn6  3  0.0000  0.0000  0.9958  1
]