data_[In16H16Se32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  H  2.2000  0.2500  0.0000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2454]
_cell_length_b [12.0373]
_cell_length_c [12.9926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [InHSe2]
_chemical_formula_sum '[In16 H16 Se32]'
_cell_volume [1698.2190]
_cell_formula_units_Z [16]
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  8  0.0823  0.2482  0.6548  1
  In  In1  8  0.1731  0.4987  0.8567  1
  H  H2  8  0.0438  0.0643  0.4548  1
  H  H3  8  0.1886  0.3011  0.0472  1
  Se  Se4  8  0.0936  0.6098  0.4950  1
  Se  Se5  8  0.1480  0.1446  0.5043  1
  Se  Se6  8  0.2241  0.1346  0.2249  1
  Se  Se7  4  0.0000  0.1066  0.7500  1
  Se  Se8  4  0.0000  0.3607  0.2500  1
]