data_KPb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.08
_cell_length_b   7.08
_cell_length_c   7.08
_cell_angle_alpha   150.75
_cell_angle_beta   123.46
_cell_angle_gamma   64.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPb2Br
_chemical_formula_sum   'K1 Pb2 Br1'
_cell_volume   142.92
_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
  K  K1  1  0.0  0.0  0.67  1.0
  Pb  Pb2  1  0.79  0.0  0.21  1.0
  Pb  Pb3  1  0.0  0.0  0.96  1.0
  Br  Br0  1  0.0  0.35  0.1  1.0

data_KPb2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   6.7
_cell_length_c   7.08
_cell_angle_alpha   118.27
_cell_angle_beta   104.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPb2Br
_chemical_formula_sum   'K1 Pb2 Br1'
_cell_volume   142.92
_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
  K  K0  1  0.33  0.33  0.33  1.0
  Pb  Pb1  1  0.04  0.04  0.04  1.0
  Pb  Pb2  1  0.57  0.79  0.57  1.0
  Br  Br3  1  0.9  0.25  0.25  1.0

K Pb Pb Br
K Pb Pb Br 0 3 o o + 0 1 - o o 1 2 + o - 2 3 o o + 