data_TaMnAu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMnAu4
_chemical_formula_sum   'Ta1 Mn1 Au4'
_cell_volume   107.94
_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
  Ta  Ta5  1  0.89  0.89  0.89  1.0
  Mn  Mn4  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.83  0.83  0.72  1.0
  Au  Au1  1  0.83  0.72  0.83  1.0
  Au  Au2  1  0.72  0.83  0.83  1.0
  Au  Au3  1  0.72  0.72  0.72  1.0

data_TaMnAu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   13.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaMnAu4
_chemical_formula_sum   'Ta3 Mn3 Au12'
_cell_volume   323.82
_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
  Ta  Ta0  3  0.0  0.0  0.11  1.0
  Mn  Mn1  3  0.0  0.0  0.0  1.0
  Au  Au2  9  0.07  0.04  0.2  1.0
  Au  Au3  3  0.0  0.0  0.28  1.0

Ta Mn Au Au Au Au
Ta Mn Au Au Au Au 0 4 o o o 0 3 o o o 0 2 o o o 0 1 + + + 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 4 5 o o o 
TaMnAu4 crystallizes in the trigonal R3m space group. Ta(1) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1) and three equivalent Au(1) atoms. The Ta(1)-Mn(1) bond length is 1.45 Å. All Ta(1)-Au(1) bond lengths are 1.25 Å. Mn(1) is bonded in a distorted single-bond geometry to one Ta(1), three equivalent Au(1), and three equivalent Au(2) atoms. All Mn(1)-Au(1) bond lengths are 3.23 Å. All Mn(1)-Au(2) bond lengths are 3.17 Å. There are two inequivalent Au sites. In the first Au site, Au(2) is bonded in a 6-coordinate geometry to three equivalent Mn(1) and three equivalent Au(1) atoms. All Au(2)-Au(1) bond lengths are 1.02 Å. In the second Au site, Au(1) is bonded in a 5-coordinate geometry to one Ta(1), one Mn(1), one Au(2), and two equivalent Au(1) atoms. Both Au(1)-Au(1) bond lengths are 0.59 Å.