data_CaLaCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.6
_cell_length_b   6.6
_cell_length_c   6.6
_cell_angle_alpha   146.98
_cell_angle_beta   130.44
_cell_angle_gamma   60.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaCd2
_chemical_formula_sum   'Ca1 La1 Cd2'
_cell_volume   118.03
_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  0.76  1.0
  La  La3  1  0.88  0.0  0.43  1.0
  Cd  Cd1  1  0.88  0.0  0.29  1.0
  Cd  Cd2  1  0.0  0.0  0.59  1.0

data_CaLaCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   5.53
_cell_length_c   6.6
_cell_angle_alpha   114.78
_cell_angle_beta   106.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaCd2
_chemical_formula_sum   'Ca1 La1 Cd2'
_cell_volume   118.03
_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  0.76  0.76  1.0
  La  La1  1  0.0  0.43  0.55  1.0
  Cd  Cd2  1  0.0  0.29  0.42  1.0
  Cd  Cd3  1  0.0  0.59  0.59  1.0

Ca La Cd Cd
Ca La Cd Cd 0 3 o o o 1 2 o o o 1 3 + o o 