data_Hf2TaSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.08
_cell_angle_alpha   105.67
_cell_angle_beta   105.67
_cell_angle_gamma   38.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaSe
_chemical_formula_sum   'Hf2 Ta1 Se1'
_cell_volume   78.74
_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  0.74  0.0  0.15  1.0
  Hf  Hf1  1  0.42  0.0  0.72  1.0
  Ta  Ta3  1  0.08  0.0  0.44  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_Hf2TaSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   5.08
_cell_length_c   5.1
_cell_angle_alpha   105.67
_cell_angle_beta   109.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaSe
_chemical_formula_sum   'Hf2 Ta1 Se1'
_cell_volume   78.74
_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  0.15  0.74  1.0
  Hf  Hf1  1  0.0  0.72  0.42  1.0
  Ta  Ta2  1  0.0  0.44  0.08  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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