data_BaHf2Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   6.17
_cell_angle_alpha   144.45
_cell_angle_beta   132.09
_cell_angle_gamma   61.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Ta
_chemical_formula_sum   'Ba1 Hf2 Ta1'
_cell_volume   100.35
_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  0.72  1.0
  Hf  Hf1  1  0.0  0.51  0.31  1.0
  Hf  Hf2  1  0.0  0.0  0.07  1.0
  Ta  Ta3  1  0.88  0.0  0.16  1.0

data_BaHf2Ta
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   5.01
_cell_length_c   6.17
_cell_angle_alpha   113.96
_cell_angle_beta   107.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Ta
_chemical_formula_sum   'Ba1 Hf2 Ta1'
_cell_volume   100.35
_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  0.72  0.72  1.0
  Hf  Hf1  1  0.0  0.07  0.07  1.0
  Hf  Hf2  1  0.49  0.81  0.81  1.0
  Ta  Ta3  1  0.0  0.16  0.28  1.0

Ba Hf Hf Ta