data_[Cs1Li2Sc1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Li  0.9800  1.4500  0.9000
  Sc  1.3600  1.6000  0.8850
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3592]
_cell_length_b [7.6259]
_cell_length_c [7.8520]
_cell_angle_alpha [105.3839]
_cell_angle_beta [102.8334]
_cell_angle_gamma [117.0871]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsLi2ScBr6]
_chemical_formula_sum '[Cs1 Li2 Sc1 Br6]'
_cell_volume [346.7775]
_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  0.8716  0.4519  0.3349  1.0
  Li  Li1  1  0.1178  0.0209  0.0566  1.0
  Li  Li2  1  0.4637  0.1701  0.6674  1.0
  Sc  Sc3  1  0.3249  0.6535  0.9838  1.0
  Br  Br4  1  0.2714  0.9105  0.8111  1.0
  Br  Br5  1  0.2903  0.3946  0.6700  1.0
  Br  Br6  1  0.3407  0.9477  0.3010  1.0
  Br  Br7  1  0.3432  0.4378  0.1899  1.0
  Br  Br8  1  0.7589  0.9048  0.1132  1.0
  Br  Br9  1  0.8791  0.4312  0.8570  1.0
]