data_[Cs4Sc4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sc  1.3600  1.6000  0.8850
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.2765]
_cell_length_b [14.7399]
_cell_length_c [9.4670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CsScBr3]
_chemical_formula_sum '[Cs4 Sc4 Br12]'
_cell_volume [875.8398]
_cell_formula_units_Z [4]
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  4  0.0000  0.0000  0.5000  1.0
  Sc  Sc1  4  0.2500  0.2500  0.7500  1.0
  Br  Br2  8  0.0000  0.1126  0.8625  1.0
  Br  Br3  4  0.0000  0.2500  0.5115  1.0
]