data_TaMn4Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMn4Se
_chemical_formula_sum   'Ta1 Mn4 Se1'
_cell_volume   79.45
_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  0.12  0.12  0.12  1.0
  Mn  Mn0  1  0.26  0.56  0.26  1.0
  Mn  Mn1  1  0.56  0.26  0.26  1.0
  Mn  Mn2  1  0.56  0.56  0.56  1.0
  Mn  Mn3  1  0.26  0.26  0.56  1.0
  Se  Se4  1  0.0  0.0  0.0  1.0

data_TaMn4Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   11.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaMn4Se
_chemical_formula_sum   'Ta3 Mn12 Se3'
_cell_volume   238.36
_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  0.88  1.0
  Mn  Mn1  9  0.1  0.2  0.64  1.0
  Mn  Mn2  3  0.0  0.0  0.44  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

Ta Mn Mn Mn Mn Se
TaMn4Se crystallizes in the trigonal R3m space group. Ta(1) is bonded in a single-bond geometry to three equivalent Mn(2) and one Se(1) atom. All Ta(1)-Mn(2) bond lengths are 3.08 Å. The Ta(1)-Se(1) bond length is 1.40 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 1-coordinate geometry to three equivalent Mn(2) and one Se(1) atom. There is one shorter (2.50 Å) and two longer (2.94 Å) Mn(1)-Mn(2) bond lengths. The Mn(1)-Se(1) bond length is 1.98 Å. In the second Mn site, Mn(2) is bonded in a 15-coordinate geometry to three equivalent Ta(1), nine equivalent Mn(1), and three equivalent Se(1) atoms. All Mn(2)-Se(1) bond lengths are 3.05 Å. Se(1) is bonded in a distorted single-bond geometry to one Ta(1), three equivalent Mn(1), and three equivalent Mn(2) atoms.