data_FeBTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   3.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeBTe
_chemical_formula_sum   'Fe1 B1 Te1'
_cell_volume   44.81
_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  Fe1  1  0.23  0.23  0.23  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.41  0.41  0.41  1.0

data_FeBTe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   9.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   FeBTe
_chemical_formula_sum   'Fe3 B3 Te3'
_cell_volume   134.43
_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  0.77  1.0
  B  B1  3  0.0  0.0  0.0  1.0
  Te  Te2  3  0.0  0.0  0.59  1.0

Fe B Te
Fe B Te 0 2 o o o 0 1 o + o 0 1 + o o 0 1 o o + 0 1 o o o 1 2 - o o 1 2 o - o 1 2 o o - 
FeBTe is half-Heusler structured and crystallizes in the trigonal R3m space group. Fe(1) is bonded in a 8-coordinate geometry to four equivalent B(1) and four equivalent Te(1) atoms. There is one shorter (2.23 Å) and three longer (2.52 Å) Fe(1)-B(1) bond lengths. There is one shorter (1.77 Å) and three longer (2.74 Å) Fe(1)-Te(1) bond lengths. B(1) is bonded in a 7-coordinate geometry to four equivalent Fe(1) and three equivalent Te(1) atoms. All B(1)-Te(1) bond lengths are 2.42 Å. Te(1) is bonded in a single-bond geometry to four equivalent Fe(1) and three equivalent B(1) atoms.