data_[Sc2In4I10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [8.3077]
_cell_length_b [8.3077]
_cell_length_c [12.7073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [ScIn2I5]
_chemical_formula_sum '[Sc2 In4 I10]'
_cell_volume [877.0333]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.9895  1.0
  In  In1  4  0.0000  0.5000  0.1745  1.0
  I  I2  8  0.2371  0.2371  0.0428  1.0
  I  I3  2  0.0000  0.0000  0.7763  1.0
]