data_[In2Sn4Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.2591]
_cell_length_b [6.0248]
_cell_length_c [12.7958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [InSn2Se3]
_chemical_formula_sum '[In2 Sn4 Se6]'
_cell_volume [328.3441]
_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  0.0000  0.0000  0.5000  1.0
  Sn  Sn1  4  0.0000  0.0000  0.1686  1.0
  Se  Se2  4  0.0000  0.5000  0.1665  1.0
  Se  Se3  2  0.0000  0.5000  0.5000  1.0
]