data_[Na3Pb6Br14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [10.7675]
_cell_length_b [10.7675]
_cell_length_c [7.5175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Na3(Pb3Br7)2]
_chemical_formula_sum '[Na3 Pb6 Br14]'
_cell_volume [754.8008]
_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  0.0000  0.1841  1
  Na  Na1  1  0.3333  0.6667  0.6690  1
  Na  Na2  1  0.6667  0.3333  0.5650  1
  Pb  Pb3  3  0.0393  0.5197  0.2292  1
  Pb  Pb4  3  0.2905  0.1452  0.7472  1
  Br  Br5  3  0.1278  0.2557  0.9692  1
  Br  Br6  3  0.2072  0.4143  0.4506  1
  Br  Br7  3  0.4085  0.2042  0.3398  1
  Br  Br8  3  0.5371  0.0742  0.8109  1
  Br  Br9  1  0.0000  0.0000  0.5566  1
  Br  Br10  1  0.3333  0.6667  0.0418  1
]