data_CaCdCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   131.56
_cell_angle_beta   131.56
_cell_angle_gamma   70.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCdCo2
_chemical_formula_sum   'Ca1 Cd1 Co2'
_cell_volume   69.72
_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
  Cd  Cd1  1  0.06  0.0  0.05  1.0
  Co  Co2  1  0.0  0.0  0.1  1.0
  Co  Co3  1  0.0  0.06  0.05  1.0

data_CaCdCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   5.03
_cell_angle_alpha   114.22
_cell_angle_beta   114.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCdCo2
_chemical_formula_sum   'Ca1 Cd1 Co2'
_cell_volume   69.72
_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
  Cd  Cd1  1  0.95  0.0  0.02  1.0
  Co  Co2  1  0.02  0.06  0.02  1.0
  Co  Co3  1  0.9  0.0  0.9  1.0

Ca Cd Co Co
Ca Cd Co Co 0 3 o o o 0 1 o o o 0 2 o o o 1 2 o o o 2 3 o o o 