data_[Pb12I10Br14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Amm2]
_cell_length_a [14.0860]
_cell_length_b [10.0794]
_cell_length_c [10.8209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Pb6I5Br7]
_chemical_formula_sum '[Pb12 I10 Br14]'
_cell_volume [1536.3394]
_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
[
  Pb  Pb0  4  0.1674  0.0000  0.0027  1
  Pb  Pb1  4  0.3400  0.0000  0.5040  1
  Pb  Pb2  2  0.0000  0.0000  0.5021  1
  Pb  Pb3  2  0.5000  0.0000  0.9840  1
  I  I4  4  0.1681  0.0000  0.7046  1
  I  I5  4  0.1711  0.0000  0.3026  1
  I  I6  2  0.5000  0.0000  0.2900  1
  Br  Br7  8  0.3347  0.1965  0.9973  1
  Br  Br8  4  0.0000  0.1953  0.0040  1
  Br  Br9  2  0.5000  0.0000  0.6991  1
]