data_HfOsAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.88
_cell_length_b   8.88
_cell_length_c   8.88
_cell_angle_alpha   20.5
_cell_angle_beta   20.5
_cell_angle_gamma   20.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfOsAu2
_chemical_formula_sum   'Hf1 Os1 Au2'
_cell_volume   75.06
_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  Hf2  1  0.0  0.0  0.17  1.0
  Os  Os3  1  0.0  0.0  0.36  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.0  0.62  1.0

data_HfOsAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.47
_cell_length_b   3.16
_cell_length_c   8.88
_cell_angle_alpha   90.0
_cell_angle_beta   101.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfOsAu2
_chemical_formula_sum   'Hf2 Os2 Au4'
_cell_volume   150.12
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.83  1.0
  Os  Os1  2  0.0  0.0  0.64  1.0
  Au  Au2  2  0.0  0.0  0.38  1.0
  Au  Au3  2  0.0  0.0  1.0  1.0

Hf Os Au Au
Hf Os Au Au 0 2 o o o 0 1 o o o 1 3 o o o 