data_Sc6FeTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72
_cell_length_b   7.72
_cell_length_c   3.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc6FeTe2
_chemical_formula_sum   'Sc6 Fe1 Te2'
_cell_volume   196.46
_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
  Sc  Sc0  1  0.8  0.0  0.9  1.0
  Sc  Sc1  1  0.96  0.13  0.9  1.0
  Sc  Sc2  1  0.1  0.56  0.9  1.0
  Sc  Sc3  1  0.76  0.0  0.0  1.0
  Sc  Sc4  1  0.48  0.56  0.0  1.0
  Sc  Sc5  1  0.62  0.12  0.0  1.0
  Fe  Fe6  1  0.0  0.0  0.0  1.0
  Te  Te7  1  0.0  0.46  0.9  1.0
  Te  Te8  1  0.86  0.23  0.9  1.0

data_Sc6FeTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   7.72
_cell_length_c   7.72
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc6FeTe2
_chemical_formula_sum   'Sc6 Fe1 Te2'
_cell_volume   196.46
_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
  Sc  Sc0  1  0.0  0.48  0.56  1.0
  Sc  Sc1  1  0.0  0.62  0.12  1.0
  Sc  Sc2  1  0.0  0.76  0.0  1.0
  Sc  Sc3  1  0.9  0.1  0.56  1.0
  Sc  Sc4  1  0.9  0.8  0.0  1.0
  Sc  Sc5  1  0.9  0.96  0.13  1.0
  Fe  Fe6  1  0.0  0.0  0.0  1.0
  Te  Te7  1  0.9  -0.0  0.46  1.0
  Te  Te8  1  0.9  0.86  0.23  1.0

Sc Sc Sc Sc Sc Sc Fe Te Te
Sc6FeTe2 crystallizes in the triclinic P1 space group. There are six inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted single-bond geometry to one Sc(2), one Sc(4), one Sc(5), and one Te(2) atom. The Sc(1)-Sc(2) bond length is 1.15 Å. The Sc(1)-Sc(4) bond length is 0.46 Å. The Sc(1)-Sc(5) bond length is 3.05 Å. The Sc(1)-Te(2) bond length is 1.58 Å. In the second Sc site, Sc(2) is bonded in a distorted T-shaped geometry to one Sc(1), one Sc(5), one Fe(1), and one Te(2) atom. The Sc(2)-Sc(5) bond length is 3.74 Å. The Sc(2)-Fe(1) bond length is 1.23 Å. The Sc(2)-Te(2) bond length is 1.34 Å. In the third Sc site, Sc(3) is bonded in a single-bond geometry to one Sc(5) and one Te(1) atom. The Sc(3)-Sc(5) bond length is 2.93 Å. The Sc(3)-Te(1) bond length is 0.78 Å. In the fourth Sc site, Sc(4) is bonded in a distorted single-bond geometry to one Sc(1), one Sc(5), and one Te(2) atom. The Sc(4)-Sc(5) bond length is 2.97 Å. The Sc(4)-Te(2) bond length is 1.58 Å. In the fifth Sc site, Sc(5) is bonded in a 8-coordinate geometry to one Sc(1), one Sc(2), one Sc(3), one Sc(4), one Sc(6), two equivalent Sc(5), and one Fe(1) atom. The Sc(5)-Sc(6) bond length is 4.03 Å. Both Sc(5)-Sc(5) bond lengths are 3.81 Å. The Sc(5)-Fe(1) bond length is 3.74 Å. In the sixth Sc site, Sc(6) is bonded in a single-bond geometry to one Sc(5) and one Te(2) atom. The Sc(6)-Te(2) bond length is 1.66 Å. Fe(1) is bonded in a distorted single-bond geometry to one Sc(2) and one Sc(5) atom. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a single-bond geometry to one Sc(3) and one Te(2) atom. The Te(1)-Te(2) bond length is 1.54 Å. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to one Sc(1), one Sc(2), one Sc(4), one Sc(6), and one Te(1) atom.