data_CaY2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   3.5
_cell_angle_alpha   102.56
_cell_angle_beta   102.56
_cell_angle_gamma   117.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2Pb
_chemical_formula_sum   'Ca1 Y2 Pb1'
_cell_volume   126.47
_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
  Y  Y2  1  0.01  0.15  0.59  1.0
  Y  Y3  1  0.01  0.85  0.59  1.0
  Pb  Pb1  1  0.49  0.0  0.0  1.0

data_CaY2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   6.36
_cell_length_c   6.69
_cell_angle_alpha   116.83
_cell_angle_beta   102.56
_cell_angle_gamma   95.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2Pb
_chemical_formula_sum   'Ca1 Y2 Pb1'
_cell_volume   126.47
_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
  Y  Y1  1  0.44  0.85  0.87  1.0
  Y  Y2  1  0.73  0.15  0.16  1.0
  Pb  Pb3  1  -0.0  0.0  0.49  1.0

Ca Y Y Pb