data_[Zr2Pb1Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.4539]
_cell_length_b [3.4539]
_cell_length_c [12.7077]
_cell_angle_alpha [87.4107]
_cell_angle_beta [86.0571]
_cell_angle_gamma [60.0299]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zr2PbBr2]
_chemical_formula_sum '[Zr2 Pb1 Br2]'
_cell_volume [131.0060]
_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
[
  Zr  Zr0  1  0.0220  0.4570  0.1938  1.0
  Zr  Zr1  1  0.1113  0.4763  0.8059  1.0
  Pb  Pb2  1  0.7334  0.1335  0.0000  1.0
  Br  Br3  1  0.3217  0.7824  0.3433  1.0
  Br  Br4  1  0.8116  0.1508  0.6570  1.0
]