data_[Sc3Se1I7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [8.2390]
_cell_length_b [8.2390]
_cell_length_c [7.3998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Sc3SeI7]
_chemical_formula_sum '[Sc3 Se1 I7]'
_cell_volume [435.0116]
_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
[
  Sc  Sc0  3  0.0189  0.5094  0.7729  1
  Se  Se1  1  0.3333  0.6667  0.5853  1
  I  I2  3  0.1687  0.3374  0.0113  1
  I  I3  3  0.3386  0.1693  0.5566  1
  I  I4  1  0.6667  0.3333  0.0075  1
]