data_[Sb4Se3S1I4]
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
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [9.1182]
_cell_length_b [4.1772]
_cell_length_c [10.7821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Sb4Se3SI4]
_chemical_formula_sum '[Sb4 Se3 S1 I4]'
_cell_volume [410.6726]
_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  1  0.1097  0.5000  0.1293  1
  Sb  Sb1  1  0.3901  0.0000  0.6223  1
  Sb  Sb2  1  0.6049  0.5000  0.3741  1
  Sb  Sb3  1  0.8914  0.0000  0.8718  1
  Se  Se4  1  0.1617  0.0000  0.9569  1
  Se  Se5  1  0.6637  0.0000  0.5443  1
  Se  Se6  1  0.8380  0.5000  0.0436  1
  S  S7  1  0.3516  0.5000  0.4622  1
  I  I8  1  0.0150  0.5000  0.6783  1
  I  I9  1  0.4797  0.0000  0.1805  1
  I  I10  1  0.5063  0.5000  0.8149  1
  I  I11  1  0.9880  0.0000  0.3217  1
]