data_[Rb4Sc4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Sc  1.3600  1.6000  0.8850
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3286]
_cell_length_b [6.7216]
_cell_length_c [10.6655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8981]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbScBr3]
_chemical_formula_sum '[Rb4 Sc4 Br12]'
_cell_volume [704.6155]
_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
[
  Rb  Rb0  4  0.3475  0.1722  0.8462  1.0
  Sc  Sc1  4  0.0604  0.7046  0.9635  1.0
  Br  Br2  4  0.0544  0.5953  0.2053  1.0
  Br  Br3  4  0.1751  0.0829  0.0752  1.0
  Br  Br4  4  0.3258  0.6119  0.0108  1.0
]