data_CaAl2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.59
_cell_length_b   9.59
_cell_length_c   9.59
_cell_angle_alpha   21.47
_cell_angle_beta   21.47
_cell_angle_gamma   21.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2Pb
_chemical_formula_sum   'Ca1 Al2 Pb1'
_cell_volume   103.58
_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  Ca2  1  0.0  0.0  0.2  1.0
  Al  Al0  1  0.0  0.0  0.9  1.0
  Al  Al1  1  0.0  0.0  0.3  1.0
  Pb  Pb3  1  0.0  0.0  0.85  1.0

data_CaAl2Pb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.19
_cell_length_b   3.57
_cell_length_c   9.59
_cell_angle_alpha   90.0
_cell_angle_beta   102.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaAl2Pb
_chemical_formula_sum   'Ca2 Al4 Pb2'
_cell_volume   207.15
_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  0.8  1.0
  Al  Al1  2  0.0  0.0  0.1  1.0
  Al  Al2  2  0.0  0.0  0.7  1.0
  Pb  Pb3  2  0.0  0.0  0.15  1.0

Ca Al Al Pb