data_HfMn2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84
_cell_length_b   3.94
_cell_length_c   4.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMn2Au
_chemical_formula_sum   'Hf1 Mn2 Au1'
_cell_volume   62.72
_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  0.92  0.0  0.07  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Mn  Mn3  1  0.0  0.97  0.07  1.0
  Au  Au0  1  0.92  0.97  0.0  1.0

data_HfMn2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.84
_cell_length_b   3.94
_cell_length_c   4.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMn2Au
_chemical_formula_sum   'Hf1 Mn2 Au1'
_cell_volume   62.72
_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  0.92  0.0  0.07  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.0  0.97  0.07  1.0
  Au  Au3  1  0.92  0.97  0.0  1.0

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