data_[Na2Sc2Zn2Br12]
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
  Zn  1.6500  1.3500  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [6.8311]
_cell_length_b [6.8311]
_cell_length_c [13.3034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [NaScZnBr6]
_chemical_formula_sum '[Na2 Sc2 Zn2 Br12]'
_cell_volume [537.6152]
_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  0.0000  0.0000  0.0000  1.0
  Sc  Sc1  2  0.3333  0.6667  0.7500  1.0
  Zn  Zn2  2  0.3333  0.6667  0.2500  1.0
  Br  Br3  12  0.0019  0.3631  0.1358  1.0
]