data_[Rb2Sc2Br6]
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 [P-1]
_cell_length_a [6.6694]
_cell_length_b [7.9796]
_cell_length_c [8.5612]
_cell_angle_alpha [115.5775]
_cell_angle_beta [100.5365]
_cell_angle_gamma [91.2840]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbScBr3]
_chemical_formula_sum '[Rb2 Sc2 Br6]'
_cell_volume [401.3907]
_cell_formula_units_Z [2]
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  2  0.2464  0.8798  0.6761  1.0
  Sc  Sc1  2  0.2229  0.5868  0.0670  1.0
  Br  Br2  2  0.0005  0.5101  0.7453  1.0
  Br  Br3  2  0.2337  0.9440  0.2912  1.0
  Br  Br4  2  0.4449  0.3030  0.0517  1.0
]