data_NaMn4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMn4Au
_chemical_formula_sum   'Na1 Mn4 Au1'
_cell_volume   103.36
_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
  Na  Na5  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.8  0.8  0.65  1.0
  Mn  Mn2  1  0.8  0.65  0.8  1.0
  Mn  Mn3  1  0.65  0.8  0.8  1.0
  Mn  Mn4  1  0.65  0.65  0.65  1.0
  Au  Au0  1  0.86  0.86  0.86  1.0

data_NaMn4Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   12.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaMn4Au
_chemical_formula_sum   'Na3 Mn12 Au3'
_cell_volume   310.07
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Mn  Mn1  9  0.1  0.05  0.25  1.0
  Mn  Mn2  3  0.0  0.0  0.35  1.0
  Au  Au3  3  0.0  0.0  0.14  1.0

Na Mn Mn Mn Mn Au
Na Mn Mn Mn Mn Au 0 5 - - - 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
NaMn4Au crystallizes in the trigonal R3m space group. Na(1) is bonded in a single-bond geometry to three equivalent Mn(1), three equivalent Mn(2), and one Au(1) atom. All Na(1)-Mn(1) bond lengths are 2.79 Å. All Na(1)-Mn(2) bond lengths are 3.05 Å. The Na(1)-Au(1) bond length is 1.78 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one Na(1), one Mn(2), two equivalent Mn(1), and one Au(1) atom. The Mn(1)-Mn(2) bond length is 1.40 Å. Both Mn(1)-Mn(1) bond lengths are 0.81 Å. The Mn(1)-Au(1) bond length is 1.52 Å. In the second Mn site, Mn(2) is bonded in a 9-coordinate geometry to three equivalent Na(1), three equivalent Mn(1), and three equivalent Au(1) atoms. All Mn(2)-Au(1) bond lengths are 3.41 Å. Au(1) is bonded in a distorted single-bond geometry to one Na(1), three equivalent Mn(1), and three equivalent Mn(2) atoms.