data_[In21Sn18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.1804]
_cell_length_b [6.1804]
_cell_length_c [33.0427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [In7Sn6]
_chemical_formula_sum '[In21 Sn18]'
_cell_volume [1093.0585]
_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
[
  In  In0  18  0.0031  0.5015  0.9130  1
  In  In1  3  -0.0000  -0.0000  0.5000  1
  Sn  Sn2  6  0.0000  0.0000  0.0473  1
  Sn  Sn3  6  0.0000  0.0000  0.1580  1
  Sn  Sn4  6  0.0000  0.0000  0.3336  1
]