data_YAlCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   139.12
_cell_angle_beta   131.74
_cell_angle_gamma   65.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAlCd2
_chemical_formula_sum   'Y1 Al1 Cd2'
_cell_volume   92.13
_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
  Y  Y3  1  0.0  0.0  0.86  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.01  0.0  0.3  1.0
  Cd  Cd2  1  0.0  0.36  0.56  1.0

data_YAlCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.02
_cell_length_b   4.71
_cell_length_c   5.76
_cell_angle_alpha   114.13
_cell_angle_beta   110.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAlCd2
_chemical_formula_sum   'Y1 Al1 Cd2'
_cell_volume   92.13
_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
  Y  Y0  1  0.0  0.86  0.86  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Cd  Cd2  1  0.0  0.3  0.29  1.0
  Cd  Cd3  1  0.64  0.2  0.2  1.0

Y Al Cd Cd
Y Al Cd Cd 0 1 o o + 2 3 o o o 