data_[Sc2I2Br6]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0830]
_cell_length_b [7.6388]
_cell_length_c [8.5376]
_cell_angle_alpha [81.2190]
_cell_angle_beta [89.8451]
_cell_angle_gamma [76.9688]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ScIBr3]
_chemical_formula_sum '[Sc2 I2 Br6]'
_cell_volume [444.5175]
_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  1  0.1006  0.0060  0.9720  1.0
  Sc  Sc1  1  0.5470  0.0877  0.8543  1.0
  I  I2  1  0.2938  0.5635  0.4518  1.0
  I  I3  1  0.9956  0.8437  0.2998  1.0
  Br  Br4  1  0.2476  0.2959  0.9875  1.0
  Br  Br5  1  0.2590  0.0253  0.6855  1.0
  Br  Br6  1  0.4482  0.8156  0.0666  1.0
  Br  Br7  1  0.6323  0.2896  0.6052  1.0
  Br  Br8  1  0.7657  0.2220  0.0423  1.0
  Br  Br9  1  0.8713  0.8320  0.8358  1.0
]