data_[In12Si4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Si  1.9000  1.1000  0.5400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.0838]
_cell_length_b [14.4299]
_cell_length_c [6.6549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [In3SiSe6]
_chemical_formula_sum '[In12 Si4 Se24]'
_cell_volume [1064.3741]
_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  8  0.1943  0.0952  0.5141  1
  In  In1  4  0.0000  0.4190  0.6671  1
  Si  Si2  4  0.0000  0.2002  0.9494  1
  Se  Se3  8  0.1605  0.2769  0.7999  1
  Se  Se4  8  0.1611  0.4548  0.3425  1
  Se  Se5  4  0.0000  0.0564  0.7923  1
  Se  Se6  4  0.0000  0.1966  0.2928  1
]