data_CaPb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.55
_cell_length_b   10.55
_cell_length_c   10.55
_cell_angle_alpha   20.74
_cell_angle_beta   20.74
_cell_angle_gamma   20.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPb2Br
_chemical_formula_sum   'Ca1 Pb2 Br1'
_cell_volume   128.89
_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
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.0  0.0  0.59  1.0
  Pb  Pb3  1  0.0  0.0  0.36  1.0
  Br  Br0  1  0.0  0.0  0.48  1.0

data_CaPb2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.58
_cell_length_b   3.8
_cell_length_c   10.55
_cell_angle_alpha   90.0
_cell_angle_beta   102.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaPb2Br
_chemical_formula_sum   'Ca2 Pb4 Br2'
_cell_volume   257.79
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Pb  Pb1  2  0.0  0.0  0.41  1.0
  Pb  Pb2  2  0.0  0.0  0.64  1.0
  Br  Br3  2  0.0  0.0  0.52  1.0

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