data_Nb7TeP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67
_cell_length_b   6.67
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb7TeP3
_chemical_formula_sum   'Nb7 Te1 P3'
_cell_volume   206.46
_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
  Nb  Nb0  1  0.0  0.0  0.4  1.0
  Nb  Nb1  1  0.95  0.72  0.09  1.0
  Nb  Nb2  1  0.33  0.33  0.09  1.0
  Nb  Nb3  1  0.71  0.72  0.09  1.0
  Nb  Nb4  1  0.07  0.92  0.34  1.0
  Nb  Nb5  1  0.33  0.93  0.34  1.0
  Nb  Nb6  1  0.6  0.92  0.34  1.0
  Te  Te10  1  0.0  0.85  0.48  1.0
  P  P7  1  0.39  0.78  0.83  1.0
  P  P8  1  0.0  0.99  0.83  1.0
  P  P9  1  0.61  0.78  0.83  1.0

data_Nb7TeP3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.37
_cell_length_b   6.67
_cell_length_c   6.67
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb7TeP3
_chemical_formula_sum   'Nb7 Te1 P3'
_cell_volume   206.46
_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
  Nb  Nb0  1  0.09  0.33  0.33  1.0
  Nb  Nb1  1  0.09  0.71  0.72  1.0
  Nb  Nb2  1  0.09  0.95  0.72  1.0
  Nb  Nb3  1  0.34  0.07  0.92  1.0
  Nb  Nb4  1  0.34  0.33  0.93  1.0
  Nb  Nb5  1  0.34  0.6  0.92  1.0
  Nb  Nb6  1  0.4  0.0  0.0  1.0
  Te  Te7  1  0.48  0.0  0.85  1.0
  P  P8  1  0.83  0.0  0.99  1.0
  P  P9  1  0.83  0.39  0.78  1.0
  P  P10  1  0.83  0.61  0.78  1.0

Nb Nb Nb Nb Nb Nb Nb Te P P P
Nb7P3Te crystallizes in the triclinic P1 space group. There are seven inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 2-coordinate geometry to one Nb(5), one Nb(7), one P(2), and one Te(1) atom. The Nb(1)-Nb(5) bond length is 0.89 Å. The Nb(1)-Nb(7) bond length is 2.48 Å. The Nb(1)-P(2) bond length is 2.30 Å. The Nb(1)-Te(1) bond length is 1.09 Å. In the second Nb site, Nb(2) is bonded in a 3-coordinate geometry to one Nb(4), one Nb(5), one P(1), and one P(2) atom. The Nb(2)-Nb(4) bond length is 1.58 Å. The Nb(2)-Nb(5) bond length is 1.81 Å. The Nb(2)-P(1) bond length is 3.09 Å. The Nb(2)-P(2) bond length is 2.15 Å. In the third Nb site, Nb(3) is bonded in a distorted single-bond geometry to one P(1) and one P(2) atom. The Nb(3)-P(1) bond length is 3.12 Å. The Nb(3)-P(2) bond length is 2.61 Å. In the fourth Nb site, Nb(4) is bonded in a distorted single-bond geometry to one Nb(2), one Nb(7), one P(2), and one P(3) atom. The Nb(4)-Nb(7) bond length is 2.31 Å. The Nb(4)-P(2) bond length is 2.30 Å. The Nb(4)-P(3) bond length is 1.66 Å. In the fifth Nb site, Nb(5) is bonded in a distorted single-bond geometry to one Nb(1), one Nb(2), one Nb(6), and one Te(1) atom. The Nb(5)-Nb(6) bond length is 1.76 Å. The Nb(5)-Te(1) bond length is 0.87 Å. In the sixth Nb site, Nb(6) is bonded in a 5-coordinate geometry to one Nb(5), one Nb(7), two equivalent P(1), and one Te(1) atom. The Nb(6)-Nb(7) bond length is 1.78 Å. There is one shorter (2.90 Å) and one longer (3.02 Å) Nb(6)-P(1) bond length. The Nb(6)-Te(1) bond length is 2.13 Å. In the seventh Nb site, Nb(7) is bonded in a 6-coordinate geometry to one Nb(1), one Nb(4), one Nb(6), one P(3), and two equivalent P(1) atoms. The Nb(7)-P(3) bond length is 2.81 Å. There is one shorter (2.89 Å) and one longer (3.01 Å) Nb(7)-P(1) bond length. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 7-coordinate geometry to one Nb(2), one Nb(3), two equivalent Nb(6), two equivalent Nb(7), and one P(3) atom. The P(1)-P(3) bond length is 1.43 Å. In the second P site, P(2) is bonded in a 5-coordinate geometry to one Nb(1), one Nb(2), one Nb(3), one Nb(4), and one Te(1) atom. The P(2)-Te(1) bond length is 2.12 Å. In the third P site, P(3) is bonded in a distorted single-bond geometry to one Nb(4), one Nb(7), and one P(1) atom. Te(1) is bonded in a 2-coordinate geometry to one Nb(1), one Nb(5), one Nb(6), and one P(2) atom.