data_[Na3Br1Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.1018]
_cell_length_b [4.1018]
_cell_length_c [10.0650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Na3BrCl2]
_chemical_formula_sum '[Na3 Br1 Cl2]'
_cell_volume [146.6555]
_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  2  0.3333  0.6667  0.8217  1.0
  Na  Na1  1  0.0000  0.0000  0.5000  1.0
  Br  Br2  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  2  0.3333  0.6667  0.3391  1.0
]