data_Mn3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   3.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Au
_chemical_formula_sum   'Mn3 Au1'
_cell_volume   60.0
_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
  Mn  Mn1  1  0.39  0.74  0.55  1.0
  Mn  Mn2  1  0.39  0.26  0.55  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.78  0.0  0.0  1.0

data_Mn3Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.46
_cell_length_c   4.46
_cell_angle_alpha   102.87
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Au
_chemical_formula_sum   'Mn3 Au1'
_cell_volume   60.0
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.55  0.39  0.26  1.0
  Mn  Mn2  1  0.55  0.39  0.74  1.0
  Au  Au3  1  0.0  0.78  0.0  1.0

Mn Mn Mn Au
Mn3Au crystallizes in the triclinic P1 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 2-coordinate geometry to two equivalent Mn(2) and two equivalent Au(1) atoms. There is one shorter (2.18 Å) and one longer (2.28 Å) Mn(1)-Mn(2) bond length. There is one shorter (2.33 Å) and one longer (2.51 Å) Mn(1)-Au(1) bond length. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to two equivalent Mn(1), two equivalent Mn(3), and two equivalent Au(1) atoms. There is one shorter (2.33 Å) and one longer (2.51 Å) Mn(2)-Mn(3) bond length. There is one shorter (2.68 Å) and one longer (2.84 Å) Mn(2)-Au(1) bond length. In the third Mn site, Mn(3) is bonded in a single-bond geometry to two equivalent Mn(2) and one Au(1) atom. The Mn(3)-Au(1) bond length is 0.97 Å. Au(1) is bonded in a distorted single-bond geometry to one Mn(3), two equivalent Mn(1), and two equivalent Mn(2) atoms.