data_Hf2AuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18
_cell_length_b   7.18
_cell_length_c   7.18
_cell_angle_alpha   30.27
_cell_angle_beta   30.27
_cell_angle_gamma   30.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2AuSe
_chemical_formula_sum   'Hf2 Au1 Se1'
_cell_volume   83.43
_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  0.36  1.0
  Hf  Hf2  1  0.0  0.0  0.18  1.0
  Au  Au0  1  0.0  0.0  0.27  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Hf2AuSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.5
_cell_length_b   3.75
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   107.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2AuSe
_chemical_formula_sum   'Hf4 Au2 Se2'
_cell_volume   166.86
_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  0.64  1.0
  Hf  Hf1  2  0.0  0.0  0.82  1.0
  Au  Au2  2  0.0  0.0  0.73  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Hf Hf Au Se
Hf Hf Au Se 0 2 o o o 1 2 o o o 1 3 o o o 