data_[Sb4Se4I4]
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 [Pmmn]
_cell_length_a [5.9639]
_cell_length_b [24.6289]
_cell_length_c [3.8757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [SbSeI]
_chemical_formula_sum '[Sb4 Se4 I4]'
_cell_volume [569.2774]
_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
[
  Sb  Sb0  4  0.0000  0.1338  0.2444  1
  Se  Se1  4  0.0000  0.2056  0.7445  1
  I  I2  4  0.0000  0.3971  0.7589  1
]