data_BaCd2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.87
_cell_length_b   9.87
_cell_length_c   9.87
_cell_angle_alpha   20.07
_cell_angle_beta   20.07
_cell_angle_gamma   20.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCd2Fe
_chemical_formula_sum   'Ba1 Cd2 Fe1'
_cell_volume   99.08
_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  0.5  1.0
  Cd  Cd1  1  0.0  0.0  0.16  1.0
  Cd  Cd2  1  0.0  0.0  0.84  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

data_BaCd2Fe
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   5.96
_cell_length_b   3.44
_cell_length_c   9.87
_cell_angle_alpha   90.0
_cell_angle_beta   101.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   BaCd2Fe
_chemical_formula_sum   'Ba2 Cd4 Fe2'
_cell_volume   198.17
_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, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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  0.0  0.0  0.0  1.0
  Cd  Cd1  4  0.0  0.0  0.34  1.0
  Fe  Fe2  2  0.0  0.0  0.5  1.0

Ba Cd Cd Fe