data_CaNi2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   3.47
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi2Pb
_chemical_formula_sum   'Ca1 Ni2 Pb1'
_cell_volume   76.2
_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  0.0  1.0
  Ni  Ni1  1  0.74  0.74  0.83  1.0
  Ni  Ni2  1  0.74  0.74  0.5  1.0
  Pb  Pb3  1  0.0  0.0  0.16  1.0

data_CaNi2Pb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaNi2Pb
_chemical_formula_sum   'Ca2 Ni4 Pb2'
_cell_volume   152.4
_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
  Ni  Ni1  2  0.24  0.5  0.5  1.0
  Ni  Ni2  2  0.24  0.5  0.83  1.0
  Pb  Pb3  2  0.0  0.0  0.16  1.0

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