data_BaHf2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   3.33
_cell_angle_alpha   104.6
_cell_angle_beta   104.6
_cell_angle_gamma   117.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Sb
_chemical_formula_sum   'Ba1 Hf2 Sb1'
_cell_volume   108.56
_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  0.36  0.0  0.0  1.0
  Hf  Hf1  1  0.87  0.23  0.46  1.0
  Hf  Hf2  1  0.87  0.77  0.46  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

data_BaHf2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   5.88
_cell_length_c   6.48
_cell_angle_alpha   116.78
_cell_angle_beta   104.6
_cell_angle_gamma   90.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Sb
_chemical_formula_sum   'Ba1 Hf2 Sb1'
_cell_volume   108.56
_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  0.36  1.0
  Hf  Hf1  1  0.23  0.77  0.64  1.0
  Hf  Hf2  1  0.68  0.23  0.1  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

Ba Hf Hf Sb