data_[In4Sn4Cl12]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.9179]
_cell_length_b [4.2172]
_cell_length_c [10.4458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5266]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [InSnCl3]
_chemical_formula_sum '[In4 Sn4 Cl12]'
_cell_volume [665.5070]
_cell_formula_units_Z [4]
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  4  0.2363  0.5000  0.6917  1.0
  Sn  Sn1  4  0.0059  0.5000  0.7863  1.0
  Cl  Cl2  4  0.1069  0.0000  0.7823  1.0
  Cl  Cl3  4  0.1132  0.5000  0.0914  1.0
  Cl  Cl4  4  0.1410  0.0000  0.4167  1.0
]