data_TaMnBi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   6.31
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMnBi4
_chemical_formula_sum   'Ta1 Mn1 Bi4'
_cell_volume   177.25
_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  0.23  0.23  0.23  1.0
  Mn  Mn4  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.34  0.34  0.57  1.0
  Bi  Bi1  1  0.34  0.57  0.34  1.0
  Bi  Bi2  1  0.57  0.34  0.34  1.0
  Bi  Bi3  1  0.57  0.57  0.57  1.0

data_TaMnBi4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   15.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaMnBi4
_chemical_formula_sum   'Ta3 Mn3 Bi12'
_cell_volume   531.74
_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  0.77  1.0
  Mn  Mn1  3  0.0  0.0  -0.0  1.0
  Bi  Bi2  9  0.08  0.15  0.58  1.0
  Bi  Bi3  3  0.0  0.0  0.43  1.0

Ta Mn Bi Bi Bi Bi
Ta Mn Bi Bi Bi Bi 0 1 o o o 0 3 o - o 0 3 o o o 0 4 - o o 0 4 o o o 0 5 - o o 0 5 o - o 0 5 o o - 0 2 o o - 0 2 o o o 1 4 - o o 1 3 o - o 1 2 o o - 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
TaMnBi4 crystallizes in the trigonal R3m space group. Ta(1) is bonded in a 10-coordinate geometry to one Mn(1), three equivalent Bi(2), and six equivalent Bi(1) atoms. The Ta(1)-Mn(1) bond length is 3.54 Å. All Ta(1)-Bi(2) bond lengths are 3.64 Å. There are three shorter (3.07 Å) and three longer (3.57 Å) Ta(1)-Bi(1) bond lengths. Mn(1) is bonded in a distorted trigonal non-coplanar geometry to one Ta(1) and three equivalent Bi(1) atoms. All Mn(1)-Bi(1) bond lengths are 3.12 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(2) is bonded in a 6-coordinate geometry to three equivalent Ta(1) and three equivalent Bi(1) atoms. All Bi(2)-Bi(1) bond lengths are 2.49 Å. In the second Bi site, Bi(1) is bonded in a 6-coordinate geometry to two equivalent Ta(1), one Mn(1), one Bi(2), and two equivalent Bi(1) atoms. Both Bi(1)-Bi(1) bond lengths are 1.44 Å.