data_[Na36In3Sn21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.5501]
_cell_length_b [13.5501]
_cell_length_c [10.9753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na12InSn7]
_chemical_formula_sum '[Na36 In3 Sn21]'
_cell_volume [1745.1479]
_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  18  0.0106  0.2594  0.5122  1.0
  Na  Na1  18  0.0557  0.1607  0.2465  1.0
  In  In2  3  0.0000  0.0000  0.0000  1.0
  Sn  Sn3  18  0.0656  0.5153  0.6226  1.0
  Sn  Sn4  3  0.0000  0.0000  0.5000  1.0
]