data_Sc2FeTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   7.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2FeTe
_chemical_formula_sum   'Sc2 Fe1 Te1'
_cell_volume   79.51
_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  Sc1  1  0.2  0.0  0.41  1.0
  Sc  Sc2  1  0.0  0.0  0.5  1.0
  Fe  Fe0  1  0.0  0.0  0.01  1.0
  Te  Te3  1  0.2  0.0  0.46  1.0

data_Sc2FeTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   7.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2FeTe
_chemical_formula_sum   'Sc2 Fe1 Te1'
_cell_volume   79.51
_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  0.0  0.5  1.0
  Sc  Sc1  1  0.2  0.0  0.41  1.0
  Fe  Fe2  1  0.0  0.0  0.01  1.0
  Te  Te3  1  0.2  0.0  0.46  1.0

Sc Sc Fe Te
Sc Sc Fe Te 0 3 o o o 0 2 o o o 1 3 o o o 1 2 o o + 1 2 o o o 2 2 o + o 2 2 + o o 2 3 o o o 
Sc2FeTe crystallizes in the triclinic P1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a single-bond geometry to one Fe(1) and one Te(1) atom. The Sc(1)-Fe(1) bond length is 3.15 Å. The Sc(1)-Te(1) bond length is 0.37 Å. In the second Sc site, Sc(2) is bonded in a single-bond geometry to one Fe(1) and one Te(1) atom. The Sc(2)-Fe(1) bond length is 3.80 Å. The Sc(2)-Te(1) bond length is 0.73 Å. Fe(1) is bonded to one Sc(1), one Sc(2), and four equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FeSc2Fe4 octahedra. The corner-sharing octahedra are not tilted. All Fe(1)-Fe(1) bond lengths are 3.24 Å. Te(1) is bonded in a distorted single-bond geometry to one Sc(1) and one Sc(2) atom.