data_[Na6Sc2Br12]
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/c]
_cell_length_a [7.1626]
_cell_length_b [7.6441]
_cell_length_c [12.8282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7749]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3ScBr6]
_chemical_formula_sum '[Na6 Sc2 Br12]'
_cell_volume [583.8280]
_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  4  0.2173  0.0908  0.7533  1.0
  Na  Na1  2  0.5000  0.0000  0.5000  1.0
  Sc  Sc2  2  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.0908  0.2031  0.4255  1.0
  Br  Br4  4  0.2341  0.6782  0.4320  1.0
  Br  Br5  4  0.3715  0.0507  0.2310  1.0
]