data_HfTeAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   8.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTeAu2
_chemical_formula_sum   'Hf1 Te1 Au2'
_cell_volume   87.66
_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  0.32  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.59  0.59  0.46  1.0
  Au  Au1  1  0.59  0.59  0.18  1.0

data_HfTeAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   8.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfTeAu2
_chemical_formula_sum   'Hf2 Te2 Au4'
_cell_volume   175.31
_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  0.32  1.0
  Te  Te1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.09  0.5  0.18  1.0
  Au  Au3  2  0.09  0.5  0.46  1.0

Hf Te Au Au
Hf Te Au Au 0 3 - - o 0 3 - o o 0 3 o - o 0 2 - - o 0 2 - o o 0 2 o - o 0 1 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 1 + o o 1 1 o + o 2 3 o o o 