data_ZrPbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   6.23
_cell_angle_alpha   138.71
_cell_angle_beta   138.71
_cell_angle_gamma   59.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPbBr2
_chemical_formula_sum   'Zr1 Pb1 Br2'
_cell_volume   103.98
_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  Zr3  1  0.0  0.0  0.4  1.0
  Pb  Pb2  1  0.19  0.0  0.7  1.0
  Br  Br0  1  0.0  0.19  0.7  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_ZrPbBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   6.23
_cell_angle_alpha   110.65
_cell_angle_beta   110.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPbBr2
_chemical_formula_sum   'Zr1 Pb1 Br2'
_cell_volume   103.98
_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  0.4  0.4  0.4  1.0
  Pb  Pb1  1  0.7  0.5  0.5  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.5  0.7  0.5  1.0

Zr Pb Br Br