data_[Na12Sn42]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.4879]
_cell_length_b [6.4879]
_cell_length_c [45.7491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Na2Sn7]
_chemical_formula_sum '[Na12 Sn42]'
_cell_volume [1667.6905]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.0438  1
  Na  Na1  6  0.0000  0.0000  0.8539  1
  Sn  Sn2  18  0.0131  0.5065  0.8859  1
  Sn  Sn3  9  0.0000  0.5000  0.0000  1
  Sn  Sn4  6  0.0000  0.0000  0.3939  1
  Sn  Sn5  6  0.0000  0.0000  0.7231  1
  Sn  Sn6  3  -0.0000  -0.0000  0.5000  1
]