data_[In4Sn2Se6]
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 [P2_1/m]
_cell_length_a [6.6618]
_cell_length_b [4.2559]
_cell_length_c [13.4498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5232]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [In2SnSe3]
_chemical_formula_sum '[In4 Sn2 Se6]'
_cell_volume [377.1155]
_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  0.4053  0.7500  0.8932  1.0
  In  In1  2  0.4869  0.7500  0.6450  1.0
  Sn  Sn2  2  0.0716  0.7500  0.3606  1.0
  Se  Se3  2  0.0596  0.7500  0.7782  1.0
  Se  Se4  2  0.2538  0.2500  0.5338  1.0
  Se  Se5  2  0.3471  0.7500  0.0923  1.0
]