data_[Na2Pb1I1Br6]
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
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3946]
_cell_length_b [7.8381]
_cell_length_c [8.2793]
_cell_angle_alpha [108.1466]
_cell_angle_beta [101.1914]
_cell_angle_gamma [115.3710]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2PbIBr6]
_chemical_formula_sum '[Na2 Pb1 I1 Br6]'
_cell_volume [380.8648]
_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  0.5408  0.0202  0.4845  1.0
  Na  Na1  1  0.9485  0.8553  0.9590  1.0
  Pb  Pb2  1  0.1734  0.3581  0.5178  1.0
  I  I3  1  0.6697  0.3518  0.0293  1.0
  Br  Br4  1  0.0514  0.5873  0.3182  1.0
  Br  Br5  1  0.2859  0.1188  0.7358  1.0
  Br  Br6  1  0.3639  0.2010  0.2696  1.0
  Br  Br7  1  0.5838  0.7785  0.6818  1.0
  Br  Br8  1  0.7770  0.9608  0.2528  1.0
  Br  Br9  1  0.9441  0.4450  0.7664  1.0
]