data_CaYCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   6.46
_cell_angle_alpha   147.05
_cell_angle_beta   130.72
_cell_angle_gamma   60.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYCd2
_chemical_formula_sum   'Ca1 Y1 Cd2'
_cell_volume   110.17
_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  0.54  1.0
  Y  Y3  1  0.83  0.0  0.32  1.0
  Cd  Cd1  1  0.83  0.0  0.26  1.0
  Cd  Cd2  1  0.0  0.0  0.62  1.0

data_CaYCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   5.39
_cell_length_c   6.46
_cell_angle_alpha   114.64
_cell_angle_beta   106.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYCd2
_chemical_formula_sum   'Ca1 Y1 Cd2'
_cell_volume   110.17
_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  0.46  0.46  0.46  1.0
  Y  Y1  1  0.51  0.68  0.51  1.0
  Cd  Cd2  1  0.38  0.38  0.38  1.0
  Cd  Cd3  1  0.57  0.74  0.57  1.0

Ca Y Cd Cd
Ca Y Cd Cd 0 3 o o o 1 2 o o o 