data_[Sc3I7O1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [7.9692]
_cell_length_b [7.9692]
_cell_length_c [7.6936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Sc3I7O]
_chemical_formula_sum '[Sc3 I7 O1]'
_cell_volume [423.1442]
_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  0.1438  0.2875  0.2388  1
  I  I1  3  0.0001  0.5000  0.4480  1
  I  I2  3  0.3389  0.1694  0.9964  1
  I  I3  1  0.3333  0.6667  0.0244  1
  O  O4  1  0.0000  0.0000  0.3108  1
]