data_CaYPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83
_cell_length_b   5.24
_cell_length_c   6.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYPb2
_chemical_formula_sum   'Ca1 Y1 Pb2'
_cell_volume   136.38
_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  0.15  1.0
  Y  Y3  1  0.91  0.62  0.33  1.0
  Pb  Pb1  1  0.91  0.62  0.0  1.0
  Pb  Pb2  1  0.0  0.0  0.71  1.0

data_CaYPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   5.24
_cell_length_c   6.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYPb2
_chemical_formula_sum   'Ca1 Y1 Pb2'
_cell_volume   136.38
_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  0.15  1.0
  Y  Y1  1  0.91  0.62  0.33  1.0
  Pb  Pb2  1  0.0  0.0  0.71  1.0
  Pb  Pb3  1  0.91  0.62  0.0  1.0

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