data_Ca2IrPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   5.94
_cell_length_c   5.94
_cell_angle_alpha   42.73
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2IrPb
_chemical_formula_sum   'Ca2 Ir1 Pb1'
_cell_volume   109.58
_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  Ca0  1  0.0  0.0  0.14  1.0
  Ca  Ca1  1  0.29  0.0  0.06  1.0
  Ir  Ir2  1  0.0  0.0  0.36  1.0
  Pb  Pb3  1  0.29  0.0  0.84  1.0

data_Ca2IrPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.33
_cell_length_b   4.57
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   111.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2IrPb
_chemical_formula_sum   'Ca2 Ir1 Pb1'
_cell_volume   109.58
_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  Ca0  1  0.86  0.0  0.86  1.0
  Ca  Ca1  1  0.94  0.29  0.94  1.0
  Ir  Ir2  1  0.64  0.0  0.64  1.0
  Pb  Pb3  1  0.16  0.29  0.16  1.0

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