data_CaIr2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.43
_cell_length_b   9.43
_cell_length_c   9.43
_cell_angle_alpha   19.24
_cell_angle_beta   19.24
_cell_angle_gamma   19.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIr2Pb
_chemical_formula_sum   'Ca1 Ir2 Pb1'
_cell_volume   79.7
_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
  Ir  Ir1  1  0.0  0.0  0.93  1.0
  Ir  Ir2  1  0.0  0.0  0.83  1.0
  Pb  Pb3  1  0.0  0.0  0.88  1.0

data_CaIr2Pb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.46
_cell_length_b   3.15
_cell_length_c   9.43
_cell_angle_alpha   90.0
_cell_angle_beta   101.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaIr2Pb
_chemical_formula_sum   'Ca2 Ir4 Pb2'
_cell_volume   159.39
_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
  Ir  Ir1  2  0.0  0.0  0.07  1.0
  Ir  Ir2  2  0.0  0.0  0.17  1.0
  Pb  Pb3  2  0.0  0.0  0.12  1.0

Ca Ir Ir Pb
Ca Ir Ir Pb 0 1 o o - 1 3 o o o 2 3 o o o 