data_[Cs1Rb1Sc1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Rb  0.8200  2.3500  1.6600
  Sc  1.3600  1.6000  0.8850
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7839]
_cell_length_b [8.4919]
_cell_length_c [8.5545]
_cell_angle_alpha [61.1239]
_cell_angle_beta [87.8171]
_cell_angle_gamma [86.1470]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsRbScI6]
_chemical_formula_sum '[Cs1 Rb1 Sc1 I6]'
_cell_volume [430.5565]
_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
[
  Cs  Cs0  1  0.1580  0.9642  0.0207  1.0
  Rb  Rb1  1  0.6403  0.2709  0.3954  1.0
  Sc  Sc2  1  0.4507  0.7023  0.6502  1.0
  I  I3  1  0.1657  0.9956  0.5338  1.0
  I  I4  1  0.2011  0.5255  0.5051  1.0
  I  I5  1  0.3145  0.4266  0.9951  1.0
  I  I6  1  0.6474  0.8625  0.3131  1.0
  I  I7  1  0.6557  0.8477  0.8315  1.0
  I  I8  1  0.7667  0.4046  0.7554  1.0
]