data_HfTa2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   144.65
_cell_angle_beta   132.21
_cell_angle_gamma   60.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTa2Ir
_chemical_formula_sum   'Hf1 Ta2 Ir1'
_cell_volume   71.73
_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
  Ta  Ta2  1  0.0  0.24  0.31  1.0
  Ta  Ta3  1  0.68  0.0  0.46  1.0
  Ir  Ir1  1  0.0  0.0  0.77  1.0

data_HfTa2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.48
_cell_length_c   5.53
_cell_angle_alpha   113.9
_cell_angle_beta   107.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTa2Ir
_chemical_formula_sum   'Hf1 Ta2 Ir1'
_cell_volume   71.73
_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
  Ta  Ta1  1  0.22  0.54  0.22  1.0
  Ta  Ta2  1  0.69  0.93  0.93  1.0
  Ir  Ir3  1  0.23  0.23  0.23  1.0

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