data_[Sc1In1Sn2Br8]
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
  Sn  1.9600  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7021]
_cell_length_b [7.1912]
_cell_length_c [9.0705]
_cell_angle_alpha [86.2827]
_cell_angle_beta [89.4465]
_cell_angle_gamma [87.8324]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ScIn(SnBr4)2]
_chemical_formula_sum '[Sc1 In1 Sn2 Br8]'
_cell_volume [435.9217]
_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  1  0.0000  0.0000  0.0000  1.0
  In  In1  1  0.0000  0.0000  0.5000  1.0
  Sn  Sn2  2  0.4897  0.4807  0.7545  1.0
  Br  Br3  2  0.2241  0.3080  0.9780  1.0
  Br  Br4  2  0.2245  0.8415  0.7969  1.0
  Br  Br5  2  0.2452  0.8592  0.2171  1.0
  Br  Br6  2  0.2730  0.3616  0.5240  1.0
]