data_[In4W2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  W  2.3600  1.3500  0.7667
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnc2]
_cell_length_a [18.6306]
_cell_length_b [3.1212]
_cell_length_c [17.3652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [In2WSe3]
_chemical_formula_sum '[In4 W2 Se6]'
_cell_volume [1009.7886]
_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  4  0.4194  0.2355  0.6284  1
  W  W1  2  0.5000  0.0000  0.9148  1
  Se  Se2  4  0.4026  0.0068  0.4652  1
  Se  Se3  2  0.5000  0.0000  0.3021  1
]