data_CaFePb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   6.1
_cell_angle_alpha   147.09
_cell_angle_beta   147.09
_cell_angle_gamma   47.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFePb
_chemical_formula_sum   'Ca1 Fe1 Pb1'
_cell_volume   66.6
_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  Ca0  1  0.0  0.0  0.02  1.0
  Fe  Fe1  1  0.0  0.0  0.49  1.0
  Pb  Pb2  1  0.0  0.0  0.83  1.0

data_CaFePb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   113.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaFePb
_chemical_formula_sum   'Ca2 Fe2 Pb2'
_cell_volume   133.2
_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  0.98  1.0
  Fe  Fe1  2  0.0  0.0  0.51  1.0
  Pb  Pb2  2  0.0  0.0  0.17  1.0

Ca Fe Pb
Ca Fe Pb 0 2 o o - 1 2 o o o 