data_Hf3Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   144.28
_cell_angle_beta   129.33
_cell_angle_gamma   63.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Ta
_chemical_formula_sum   'Hf3 Ta1'
_cell_volume   84.54
_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
  Hf  Hf0  1  0.76  0.0  0.59  1.0
  Hf  Hf1  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.0  0.46  0.29  1.0
  Ta  Ta3  1  0.0  0.0  0.88  1.0

data_Hf3Ta
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   4.92
_cell_length_c   5.74
_cell_angle_alpha   115.34
_cell_angle_beta   107.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Ta
_chemical_formula_sum   'Hf3 Ta1'
_cell_volume   84.54
_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
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.59  0.83  1.0
  Hf  Hf2  1  0.54  0.83  0.83  1.0
  Ta  Ta3  1  0.0  0.88  0.88  1.0

Hf Hf Hf Ta
Hf Hf Hf Ta 0 3 + o o 1 3 o o - 1 2 o o o 2 3 o o - 