data_FeTc4Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeTc4Se
_chemical_formula_sum   'Fe1 Tc4 Se1'
_cell_volume   94.3
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.71  0.71  0.52  1.0
  Tc  Tc3  1  0.71  0.52  0.71  1.0
  Tc  Tc4  1  0.52  0.71  0.71  1.0
  Tc  Tc5  1  0.52  0.52  0.52  1.0
  Se  Se1  1  0.81  0.81  0.81  1.0

data_FeTc4Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   12.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   FeTc4Se
_chemical_formula_sum   'Fe3 Tc12 Se3'
_cell_volume   282.9
_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
  Fe  Fe0  3  0.0  0.0  0.0  1.0
  Tc  Tc1  9  0.13  0.06  0.36  1.0
  Tc  Tc2  3  0.0  0.0  0.48  1.0
  Se  Se3  3  0.0  0.0  0.19  1.0

Fe Tc Tc Tc Tc Se
Fe Tc Tc Tc Tc Se 0 5 - - - 0 1 - - o 0 2 - o - 0 3 o - - 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 
Tc4FeSe crystallizes in the trigonal R3m space group. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 5-coordinate geometry to one Tc(2), two equivalent Tc(1), one Fe(1), and one Se(1) atom. The Tc(1)-Tc(2) bond length is 1.69 Å. Both Tc(1)-Tc(1) bond lengths are 0.97 Å. The Tc(1)-Fe(1) bond length is 2.40 Å. The Tc(1)-Se(1) bond length is 2.10 Å. In the second Tc site, Tc(2) is bonded in a 6-coordinate geometry to three equivalent Tc(1) and three equivalent Se(1) atoms. All Tc(2)-Se(1) bond lengths are 3.00 Å. Fe(1) is bonded in a distorted trigonal pyramidal geometry to three equivalent Tc(1) and one Se(1) atom. The Fe(1)-Se(1) bond length is 2.42 Å. Se(1) is bonded in a 7-coordinate geometry to three equivalent Tc(1), three equivalent Tc(2), and one Fe(1) atom.