data_TaMnNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMnNi4
_chemical_formula_sum   'Ta1 Mn1 Ni4'
_cell_volume   73.85
_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  0.99  0.99  0.99  1.0
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.16  0.16  0.5  1.0
  Ni  Ni2  1  0.16  0.5  0.16  1.0
  Ni  Ni3  1  0.5  0.16  0.16  1.0
  Ni  Ni4  1  0.5  0.5  0.5  1.0

data_TaMnNi4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   11.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaMnNi4
_chemical_formula_sum   'Ta3 Mn3 Ni12'
_cell_volume   221.55
_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  0.01  1.0
  Mn  Mn1  3  0.0  0.0  0.0  1.0
  Ni  Ni2  9  0.11  0.22  0.73  1.0
  Ni  Ni3  3  0.0  0.0  0.5  1.0

Ta Mn Ni Ni Ni Ni
Ta Mn Ni Ni Ni Ni 0 1 + + + 1 5 o o - 1 5 o - o 1 5 - o o 2 4 o o o 2 3 o o o 2 5 o o o 2 5 o - o 2 5 - o o 3 4 o o o 3 5 o o o 3 5 o o - 3 5 - o o 4 5 o o o 4 5 o o - 4 5 o - o 
TaMnNi4 crystallizes in the trigonal R3m space group. Ta(1) is bonded in a single-bond geometry to one Mn(1) and three equivalent Ni(1) atoms. The Ta(1)-Mn(1) bond length is 0.06 Å. All Ta(1)-Ni(1) bond lengths are 1.92 Å. Mn(1) is bonded in a single-bond geometry to one Ta(1) and three equivalent Ni(2) atoms. All Mn(1)-Ni(2) bond lengths are 3.31 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded in a 12-coordinate geometry to three equivalent Mn(1) and nine equivalent Ni(1) atoms. There are three shorter (2.71 Å) and six longer (2.72 Å) Ni(2)-Ni(1) bond lengths. In the second Ni site, Ni(1) is bonded in a 3-coordinate geometry to one Ta(1), two equivalent Ni(1), and three equivalent Ni(2) atoms. Both Ni(1)-Ni(1) bond lengths are 1.57 Å.