data_BaZnCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   6.61
_cell_angle_alpha   108.7
_cell_angle_beta   108.7
_cell_angle_gamma   55.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZnCd2
_chemical_formula_sum   'Ba1 Zn1 Cd2'
_cell_volume   119.25
_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  0.08  0.0  0.08  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.74  0.0  0.7  1.0
  Cd  Cd2  1  0.42  0.0  0.45  1.0

data_BaZnCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.52
_cell_length_b   4.84
_cell_length_c   6.61
_cell_angle_alpha   108.7
_cell_angle_beta   90.0
_cell_angle_gamma   117.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZnCd2
_chemical_formula_sum   'Ba1 Zn1 Cd2'
_cell_volume   119.25
_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  0.92  0.92  1.0
  Zn  Zn1  1  0.0  0.0  0.0  1.0
  Cd  Cd2  1  0.0  0.26  0.3  1.0
  Cd  Cd3  1  0.0  0.58  0.55  1.0

Ba Zn Cd Cd
Ba Zn Cd Cd 0 1 o o o 1 2 - o - 2 3 o o o 