data_[Na2Ti1Pb1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ti  1.5400  1.4000  0.8517
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.6290]
_cell_length_b [8.6487]
_cell_length_c [7.0170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0271]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Na2TiPbBr8]
_chemical_formula_sum '[Na2 Ti1 Pb1 Br8]'
_cell_volume [401.7395]
_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  0.5000  0.2485  0.5000  1.0
  Ti  Ti1  1  0.0000  0.0000  0.0000  1.0
  Pb  Pb2  1  0.0000  0.5000  0.0000  1.0
  Br  Br3  4  0.2182  0.2074  0.8573  1.0
  Br  Br4  2  0.2286  0.0000  0.3003  1.0
  Br  Br5  2  0.2666  0.5000  0.3448  1.0
]