data_Ba2CdNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05
_cell_length_b   4.1
_cell_length_c   8.19
_cell_angle_alpha   90.0
_cell_angle_beta   94.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CdNi
_chemical_formula_sum   'Ba2 Cd1 Ni1'
_cell_volume   135.75
_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
  Ba  Ba0  1  0.69  0.05  0.82  1.0
  Ba  Ba1  1  0.68  0.05  0.35  1.0
  Cd  Cd2  1  0.66  0.0  0.08  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_Ba2CdNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.1
_cell_length_c   8.19
_cell_angle_alpha   90.0
_cell_angle_beta   94.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CdNi
_chemical_formula_sum   'Ba2 Cd1 Ni1'
_cell_volume   135.75
_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
  Ba  Ba0  1  0.68  0.05  0.35  1.0
  Ba  Ba1  1  0.69  0.05  0.82  1.0
  Cd  Cd2  1  0.66  0.0  0.08  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

Ba Ba Cd Ni
Ba Ba Cd Ni 0 2 o o + 0 3 + o + 1 2 o o o 2 3 + o o 