data_HfBe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   126.19
_cell_angle_beta   126.19
_cell_angle_gamma   79.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBe2Au
_chemical_formula_sum   'Hf1 Be2 Au1'
_cell_volume   59.11
_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  Hf3  1  0.0  0.0  0.49  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Be  Be2  1  0.06  0.0  0.75  1.0
  Au  Au0  1  0.0  0.06  0.75  1.0

data_HfBe2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   4.55
_cell_angle_alpha   116.91
_cell_angle_beta   116.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBe2Au
_chemical_formula_sum   'Hf1 Be2 Au1'
_cell_volume   59.11
_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  0.51  0.0  0.51  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Be  Be2  1  0.25  0.0  0.31  1.0
  Au  Au3  1  0.31  0.06  0.31  1.0

Hf Be Be Au
Hf Be Be Au 0 3 o o o 0 2 o o o 1 3 o o - 1 2 o o - 2 3 o o o 