data_HfTa2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   145.98
_cell_angle_beta   131.54
_cell_angle_gamma   60.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTa2Os
_chemical_formula_sum   'Hf1 Ta2 Os1'
_cell_volume   71.21
_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  0.63  0.0  0.51  1.0
  Ta  Ta3  1  0.0  0.28  0.29  1.0
  Os  Os1  1  0.0  0.0  0.8  1.0

data_HfTa2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.56
_cell_length_c   5.56
_cell_angle_alpha   114.23
_cell_angle_beta   107.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTa2Os
_chemical_formula_sum   'Hf1 Ta2 Os1'
_cell_volume   71.21
_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  0.0  0.51  0.88  1.0
  Ta  Ta2  1  0.72  0.01  0.01  1.0
  Os  Os3  1  0.0  0.8  0.8  1.0

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