data_[In2Sn6]
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 [P2_1/m]
_cell_length_a [5.6945]
_cell_length_b [3.4285]
_cell_length_c [11.4400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2264]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [InSn3]
_chemical_formula_sum '[In2 Sn6]'
_cell_volume [222.4191]
_cell_formula_units_Z [2]
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  2  0.4503  0.2500  0.1251  1.0
  Sn  Sn1  2  0.0546  0.2500  0.8801  1.0
  Sn  Sn2  2  0.1193  0.7500  0.6284  1.0
  Sn  Sn3  2  0.3802  0.7500  0.3750  1.0
]