data_BaYHf2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   6.69
_cell_angle_alpha   95.19
_cell_angle_beta   95.19
_cell_angle_gamma   32.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYHf2
_chemical_formula_sum   'Ba1 Y1 Hf2'
_cell_volume   124.11
_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  0.32  0.0  0.33  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.4  0.0  0.43  1.0
  Hf  Hf2  1  0.25  0.0  0.23  1.0

data_BaYHf2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   5.88
_cell_length_c   6.69
_cell_angle_alpha   95.19
_cell_angle_beta   90.0
_cell_angle_gamma   106.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYHf2
_chemical_formula_sum   'Ba1 Y1 Hf2'
_cell_volume   124.11
_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  0.68  0.67  1.0
  Y  Y1  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.0  0.6  0.57  1.0
  Hf  Hf3  1  0.0  0.75  0.77  1.0

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