data_Ba2ZnCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   5.95
_cell_angle_alpha   122.78
_cell_angle_beta   120.03
_cell_angle_gamma   87.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZnCd
_chemical_formula_sum   'Ba2 Zn1 Cd1'
_cell_volume   145.4
_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
  Ba  Ba0  1  0.85  0.0  0.13  1.0
  Ba  Ba1  1  0.0  0.97  0.17  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Cd  Cd2  1  0.0  0.0  0.29  1.0

data_Ba2ZnCd
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.7
_cell_length_b   5.95
_cell_length_c   5.95
_cell_angle_alpha   119.98
_cell_angle_beta   118.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZnCd
_chemical_formula_sum   'Ba2 Zn1 Cd1'
_cell_volume   145.4
_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
  Ba  Ba0  1  0.72  0.87  0.72  1.0
  Ba  Ba1  1  0.83  0.81  0.81  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Cd  Cd3  1  0.71  0.71  0.71  1.0

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