data_[Sb3As2I3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sb  2.0500  1.4500  0.8300
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.8055]
_cell_length_b [14.5074]
_cell_length_c [18.9374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Sb3As2I3]
_chemical_formula_sum '[Sb3 As2 I3]'
_cell_volume [1045.4820]
_cell_formula_units_Z [1]
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  0.5000  0.1193  0.5017  1
  Sb  Sb1  1  0.0000  0.5000  0.4873  1
  As  As2  1  0.0000  0.0000  0.4364  1
  As  As3  1  0.5000  0.5000  0.5802  1
  I  I4  2  0.0000  0.2628  0.4281  1
  I  I5  1  0.5000  0.0000  0.6361  1
]