data_Ba2Cd2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.17
_cell_length_b   9.17
_cell_length_c   9.17
_cell_angle_alpha   154.43
_cell_angle_beta   154.43
_cell_angle_gamma   36.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Cd2Fe
_chemical_formula_sum   'Ba2 Cd2 Fe1'
_cell_volume   143.41
_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  0.0  0.37  1.0
  Ba  Ba1  1  0.0  0.0  0.05  1.0
  Cd  Cd2  1  0.0  0.03  0.35  1.0
  Cd  Cd3  1  0.03  0.0  0.35  1.0
  Fe  Fe4  1  0.0  0.0  0.0  1.0

data_Ba2Cd2Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   9.17
_cell_angle_alpha   90.0
_cell_angle_beta   108.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2Cd2Fe
_chemical_formula_sum   'Ba4 Cd4 Fe2'
_cell_volume   286.82
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.05  0.0  0.05  1.0
  Ba  Ba1  2  0.37  0.0  0.37  1.0
  Cd  Cd2  4  0.34  0.01  0.33  1.0
  Fe  Fe3  2  0.0  0.0  0.0  1.0

Ba Ba Cd Cd Fe
Ba Ba Cd Cd Fe 0 2 o o o 0 3 o o o 1 4 o o o 2 3 o o o 