data_[Na2Sc2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Sc  1.3600  1.6000  0.8850
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.6461]
_cell_length_b [3.9357]
_cell_length_c [9.7552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaScBr3]
_chemical_formula_sum '[Na2 Sc2 Br6]'
_cell_volume [284.9679]
_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
[
  Na  Na0  2  0.2108  0.2500  0.4535  1.0
  Sc  Sc1  2  0.3821  0.2500  0.8638  1.0
  Br  Br2  2  0.0354  0.2500  0.6924  1.0
  Br  Br3  2  0.2581  0.7500  0.0158  1.0
  Br  Br4  2  0.4564  0.7500  0.6728  1.0
]