data_Hf2CoAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   4.56
_cell_angle_alpha   108.11
_cell_angle_beta   108.11
_cell_angle_gamma   35.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CoAu
_chemical_formula_sum   'Hf2 Co1 Au1'
_cell_volume   71.66
_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  0.25  0.0  0.19  1.0
  Hf  Hf3  1  0.47  0.0  0.17  1.0
  Co  Co1  1  0.27  0.0  0.98  1.0
  Au  Au0  1  0.14  0.0  0.13  1.0

data_Hf2CoAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.56
_cell_length_c   5.37
_cell_angle_alpha   108.11
_cell_angle_beta   107.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CoAu
_chemical_formula_sum   'Hf2 Co1 Au1'
_cell_volume   71.66
_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  Hf0  1  0.0  0.17  0.47  1.0
  Hf  Hf1  1  0.0  0.19  0.25  1.0
  Co  Co2  1  0.0  0.98  0.27  1.0
  Au  Au3  1  0.0  0.13  0.14  1.0

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