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 [C2/m]
_cell_length_a [17.5199]
_cell_length_b [4.0356]
_cell_length_c [9.5925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5025]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbScBr3]
_chemical_formula_sum '[Rb4 Sc4 Br12]'
_cell_volume [668.9224]
_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  0.0955  0.5000  0.3913  1.0
  Sc  Sc1  4  0.2060  0.0000  0.8628  1.0
  Br  Br2  4  0.0670  0.0000  0.6792  1.0
  Br  Br3  4  0.1408  0.5000  0.0090  1.0
  Br  Br4  4  0.2487  0.0000  0.3118  1.0
]