data_CaY
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45
_cell_length_b   6.45
_cell_length_c   6.45
_cell_angle_alpha   131.67
_cell_angle_beta   131.67
_cell_angle_gamma   70.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY
_chemical_formula_sum   'Ca2 Y2'
_cell_volume   146.48
_cell_formula_units_Z   2
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  0.64  0.63  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Y  Y2  1  0.64  0.0  0.63  1.0
  Y  Y3  1  0.0  0.0  0.26  1.0

data_CaY
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   6.45
_cell_angle_alpha   114.17
_cell_angle_beta   114.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY
_chemical_formula_sum   'Ca2 Y2'
_cell_volume   146.48
_cell_formula_units_Z   2
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
  Ca  Ca1  1  0.99  0.63  0.99  1.0
  Y  Y2  1  0.26  0.26  0.26  1.0
  Y  Y3  1  0.63  0.99  0.99  1.0

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