data_CrCd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   4.77
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   99.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCd3
_chemical_formula_sum   'Cr1 Cd3'
_cell_volume   81.75
_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
  Cr  Cr3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.99  0.38  0.36  1.0
  Cd  Cd1  1  0.06  0.38  0.28  1.0
  Cd  Cd2  1  0.02  0.0  0.82  1.0

data_CrCd3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.77
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   99.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCd3
_chemical_formula_sum   'Cr1 Cd3'
_cell_volume   81.75
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.02  0.0  0.82  1.0
  Cd  Cd2  1  0.06  0.38  0.28  1.0
  Cd  Cd3  1  0.99  0.38  0.36  1.0

Cr Cd Cd Cd
Cr Cd Cd Cd 0 3 o o - 1 2 + o o 