data_[Rb4Sc2Br12N2]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.1066]
_cell_length_b [7.1066]
_cell_length_c [12.4112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb2ScBr6N]
_chemical_formula_sum '[Rb4 Sc2 Br12 N2]'
_cell_volume [626.8193]
_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  4  0.0000  0.5000  0.2500  1
  Sc  Sc1  2  0.0000  0.0000  0.0000  1
  Br  Br2  8  0.2325  0.2325  0.5000  1
  Br  Br3  4  0.0000  0.0000  0.2127  1
  N  N4  2  0.0000  0.0000  0.5000  1
]