data_Ba2HfTa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61
_cell_length_b   6.61
_cell_length_c   3.22
_cell_angle_alpha   90.91
_cell_angle_beta   90.91
_cell_angle_gamma   121.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2HfTa
_chemical_formula_sum   'Ba2 Hf1 Ta1'
_cell_volume   119.5
_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  0.55  0.11  0.61  1.0
  Ba  Ba1  1  0.55  0.89  0.61  1.0
  Hf  Hf2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.21  0.0  0.0  1.0

data_Ba2HfTa
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   6.42
_cell_length_c   6.61
_cell_angle_alpha   60.95
_cell_angle_beta   89.09
_cell_angle_gamma   88.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2HfTa
_chemical_formula_sum   'Ba2 Hf1 Ta1'
_cell_volume   119.5
_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  0.39  0.11  0.44  1.0
  Ba  Ba1  1  0.39  0.89  0.66  1.0
  Hf  Hf2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.21  1.0

Ba Ba Hf Ta