data_[Na1Li1Sc2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Li  0.9800  1.4500  0.9000
  Sc  1.3600  1.6000  0.8850
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.6706]
_cell_length_b [8.0212]
_cell_length_c [6.8987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0568]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [NaLi(ScBr4)2]
_chemical_formula_sum '[Na1 Li1 Sc2 Br8]'
_cell_volume [366.3288]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.0000  1.0
  Li  Li1  1  0.0000  0.0000  0.0000  1.0
  Sc  Sc2  2  0.5000  0.2461  0.5000  1.0
  Br  Br3  4  0.2326  0.2362  0.1865  1.0
  Br  Br4  2  0.2941  0.0000  0.6565  1.0
  Br  Br5  2  0.2993  0.5000  0.6525  1.0
]