data_BaY2Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.16
_cell_length_b   12.16
_cell_length_c   12.16
_cell_angle_alpha   16.82
_cell_angle_beta   16.82
_cell_angle_gamma   16.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2Hf
_chemical_formula_sum   'Ba1 Y2 Hf1'
_cell_volume   131.4
_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  0.0  0.0  0.0  1.0
  Y  Y2  1  0.0  0.0  0.4  1.0
  Y  Y3  1  0.0  0.0  0.57  1.0
  Hf  Hf1  1  0.0  0.0  0.98  1.0

data_BaY2Hf
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.16
_cell_length_b   3.56
_cell_length_c   12.16
_cell_angle_alpha   90.0
_cell_angle_beta   99.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaY2Hf
_chemical_formula_sum   'Ba2 Y4 Hf2'
_cell_volume   262.81
_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  0.0  0.0  0.0  1.0
  Y  Y1  2  -0.0  0.0  0.6  1.0
  Y  Y2  2  -0.0  0.0  0.43  1.0
  Hf  Hf3  2  -0.0  0.0  0.02  1.0

Ba Y Y Hf
Ba Y Y Hf 0 3 o o - 1 2 o o o 