data_[Zn2Pb4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.9549]
_cell_length_b [4.2468]
_cell_length_c [18.9064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zn(PbBr3)2]
_chemical_formula_sum '[Zn2 Pb4 Br12]'
_cell_volume [1762.7881]
_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
[
  Zn  Zn0  2  0.0000  0.5000  0.5000  1
  Pb  Pb1  4  0.1588  0.0000  0.5180  1
  Br  Br2  4  0.0615  0.5000  0.6033  1
  Br  Br3  4  0.1031  0.5000  0.4198  1
  Br  Br4  4  0.2414  0.5000  0.5885  1
]