data_SrNb4Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrNb4Te
_chemical_formula_sum   'Sr1 Nb4 Te1'
_cell_volume   135.23
_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
  Sr  Sr4  1  0.0  0.0  0.0  1.0
  Nb  Nb0  1  1.0  1.0  0.15  1.0
  Nb  Nb1  1  1.0  0.15  1.0  1.0
  Nb  Nb2  1  0.15  1.0  1.0  1.0
  Nb  Nb3  1  0.15  0.15  0.15  1.0
  Te  Te5  1  0.04  0.04  0.04  1.0

data_SrNb4Te
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   14.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrNb4Te
_chemical_formula_sum   'Sr3 Nb12 Te3'
_cell_volume   405.7
_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
  Sr  Sr0  3  0.0  0.0  0.0  1.0
  Nb  Nb1  9  0.05  0.1  0.95  1.0
  Nb  Nb2  3  0.0  0.0  0.85  1.0
  Te  Te3  3  0.0  0.0  0.96  1.0

Sr Nb Nb Nb Nb Te
Sr Nb Nb Nb Nb Te 0 5 o o o 1 5 + + o 1 4 + + o 2 5 + o + 2 4 + o + 3 5 o + + 3 4 o + + 4 5 o o o 
SrNb4Te crystallizes in the trigonal R3m space group. Sr(1) is bonded in a single-bond geometry to three equivalent Nb(2) and one Te(1) atom. All Sr(1)-Nb(2) bond lengths are 4.22 Å. The Sr(1)-Te(1) bond length is 0.52 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a single-bond geometry to one Nb(2) and one Te(1) atom. The Nb(1)-Nb(2) bond length is 1.50 Å. The Nb(1)-Te(1) bond length is 0.53 Å. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to three equivalent Sr(1) and three equivalent Nb(1) atoms. Te(1) is bonded in a tetrahedral geometry to one Sr(1) and three equivalent Nb(1) atoms.