data_[Na3Ni3Sn6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ni  1.9100  1.3500  0.7400
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.3055]
_cell_length_b [4.3055]
_cell_length_c [17.9402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NaNiSn2]
_chemical_formula_sum '[Na3 Ni3 Sn6]'
_cell_volume [288.0090]
_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
[
  Na  Na0  3  0.0000  0.0000  0.4970  1.0
  Ni  Ni1  3  0.0000  0.0000  0.6701  1.0
  Sn  Sn2  3  0.0000  0.0000  0.0510  1.0
  Sn  Sn3  3  0.0000  0.0000  0.2818  1.0
]