data_[Sb6Se6I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.0486]
_cell_length_b [20.7512]
_cell_length_c [14.5304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0475]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [SbSeI]
_chemical_formula_sum '[Sb6 Se6 I6]'
_cell_volume [2364.1958]
_cell_formula_units_Z [6]
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
[
  Sb  Sb0  2  0.0725  0.0011  0.0971  1
  Sb  Sb1  2  0.7300  0.1192  0.5044  1
  Sb  Sb2  2  0.8955  0.0430  0.3141  1
  Se  Se3  2  0.0114  0.1298  0.4439  1
  Se  Se4  2  0.0530  0.1035  0.2013  1
  Se  Se5  2  0.7471  0.0063  0.0143  1
  I  I6  2  0.2017  0.0708  0.9620  1
  I  I7  2  0.5599  0.0986  0.2653  1
  I  I8  2  0.9005  0.1386  0.6977  1
]