data_BaCrCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   3.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCrCd2
_chemical_formula_sum   'Ba1 Cr1 Cd2'
_cell_volume   96.35
_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
  Ba  Ba0  1  0.13  0.0  0.0  1.0
  Cr  Cr3  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.56  0.59  0.59  1.0
  Cd  Cd2  1  0.56  0.41  0.59  1.0

data_BaCrCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   114.09
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCrCd2
_chemical_formula_sum   'Ba1 Cr1 Cd2'
_cell_volume   96.35
_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
  Ba  Ba0  1  0.0  0.13  0.0  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Cd  Cd2  1  0.59  0.56  0.41  1.0
  Cd  Cd3  1  0.59  0.56  0.59  1.0

Ba Cr Cd Cd
Ba Cr Cd Cd 0 1 o o o 2 3 o o o 