data_Fe4TeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4TeSe
_chemical_formula_sum   'Fe4 Te1 Se1'
_cell_volume   91.87
_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  0.48  0.69  0.69  1.0
  Fe  Fe1  1  0.69  0.69  0.48  1.0
  Fe  Fe2  1  0.69  0.48  0.69  1.0
  Fe  Fe3  1  0.48  0.48  0.48  1.0
  Te  Te5  1  0.79  0.79  0.79  1.0
  Se  Se4  1  0.0  0.0  0.0  1.0

data_Fe4TeSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   12.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Fe4TeSe
_chemical_formula_sum   'Fe12 Te3 Se3'
_cell_volume   275.61
_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  9  0.14  0.07  0.38  1.0
  Fe  Fe1  3  0.0  0.0  0.52  1.0
  Te  Te2  3  0.0  0.0  0.21  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

Fe Fe Fe Fe Te Se
Fe4TeSe crystallizes in the trigonal R3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one Fe(2), two equivalent Fe(1), one Te(1), and one Se(1) atom. The Fe(1)-Fe(2) bond length is 1.84 Å. Both Fe(1)-Fe(1) bond lengths are 1.06 Å. The Fe(1)-Te(1) bond length is 2.25 Å. The Fe(1)-Se(1) bond length is 2.40 Å. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to three equivalent Fe(1) and three equivalent Te(1) atoms. All Fe(2)-Te(1) bond lengths are 2.93 Å. Te(1) is bonded in a 7-coordinate geometry to three equivalent Fe(1), three equivalent Fe(2), and one Se(1) atom. The Te(1)-Se(1) bond length is 2.60 Å. Se(1) is bonded in a 4-coordinate geometry to three equivalent Fe(1) and one Te(1) atom.