data_CaCr2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   9.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2Cd
_chemical_formula_sum   'Ca1 Cr2 Cd1'
_cell_volume   69.4
_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
  Cr  Cr2  1  0.85  0.0  0.96  1.0
  Cr  Cr3  1  0.85  0.0  0.53  1.0
  Cd  Cd1  1  0.0  0.0  0.74  1.0

data_CaCr2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   9.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2Cd
_chemical_formula_sum   'Ca1 Cr2 Cd1'
_cell_volume   69.4
_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
  Cr  Cr1  1  0.85  0.0  0.53  1.0
  Cr  Cr2  1  0.85  0.0  0.96  1.0
  Cd  Cd3  1  0.0  0.0  0.74  1.0

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