data_[Cs1Sr2Sc1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sr  0.9500  2.0000  1.3200
  Sc  1.3600  1.6000  0.8850
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.8960]
_cell_length_b [9.6360]
_cell_length_c [7.0811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7079]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CsSr2ScBr8]
_chemical_formula_sum '[Cs1 Sr2 Sc1 Br8]'
_cell_volume [470.5017]
_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  0.0000  0.5000  0.0000  1.0
  Sr  Sr1  2  0.5000  0.2448  0.5000  1.0
  Sc  Sc2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.2260  0.1925  0.1556  1.0
  Br  Br4  2  0.2439  0.0000  0.6879  1.0
  Br  Br5  2  0.2613  0.5000  0.5942  1.0
]