data_Hf2TaBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   141.78
_cell_angle_beta   129.53
_cell_angle_gamma   65.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaBi
_chemical_formula_sum   'Hf2 Ta1 Bi1'
_cell_volume   87.11
_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  Hf1  1  0.0  0.0  0.03  1.0
  Hf  Hf2  1  0.87  0.0  0.48  1.0
  Ta  Ta3  1  0.0  0.0  0.75  1.0
  Bi  Bi0  1  0.0  0.43  0.35  1.0

data_Hf2TaBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   4.86
_cell_length_c   5.7
_cell_angle_alpha   115.24
_cell_angle_beta   109.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaBi
_chemical_formula_sum   'Hf2 Ta1 Bi1'
_cell_volume   87.11
_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  0.03  0.03  1.0
  Hf  Hf1  1  0.0  0.48  0.61  1.0
  Ta  Ta2  1  0.0  0.75  0.75  1.0
  Bi  Bi3  1  0.57  0.92  0.92  1.0

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