data_LiMn4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn4Au
_chemical_formula_sum   'Li1 Mn4 Au1'
_cell_volume   76.95
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.23  0.23  0.53  1.0
  Mn  Mn3  1  0.23  0.53  0.23  1.0
  Mn  Mn4  1  0.53  0.23  0.23  1.0
  Mn  Mn5  1  0.53  0.53  0.53  1.0
  Au  Au0  1  0.06  0.06  0.06  1.0

data_LiMn4Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   11.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiMn4Au
_chemical_formula_sum   'Li3 Mn12 Au3'
_cell_volume   230.85
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Li  Li0  3  0.0  0.0  0.0  1.0
  Mn  Mn1  9  0.1  0.2  0.67  1.0
  Mn  Mn2  3  0.0  0.0  0.47  1.0
  Au  Au3  3  0.0  0.0  0.94  1.0

Li Mn Mn Mn Mn Au
LiMn4Au crystallizes in the trigonal R3m space group. Li(1) is bonded in a single-bond geometry to three equivalent Mn(1), three equivalent Mn(2), and one Au(1) atom. All Li(1)-Mn(1) bond lengths are 1.93 Å. All Li(1)-Mn(2) bond lengths are 3.21 Å. The Li(1)-Au(1) bond length is 0.75 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Mn(1), three equivalent Mn(2), and one Au(1) atom. Both Mn(1)-Mn(1) bond lengths are 1.43 Å. There is one shorter (2.48 Å) and two longer (2.91 Å) Mn(1)-Mn(2) bond lengths. The Mn(1)-Au(1) bond length is 2.10 Å. In the second Mn site, Mn(2) is bonded in a 15-coordinate geometry to three equivalent Li(1), nine equivalent Mn(1), and three equivalent Au(1) atoms. All Mn(2)-Au(1) bond lengths are 3.14 Å. Au(1) is bonded in a single-bond geometry to one Li(1), three equivalent Mn(1), and three equivalent Mn(2) atoms.