data_Fe7TeP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   7.48
_cell_length_c   7.65
_cell_angle_alpha   113.86
_cell_angle_beta   94.5
_cell_angle_gamma   93.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe7TeP
_chemical_formula_sum   'Fe14 Te2 P2'
_cell_volume   236.6
_cell_formula_units_Z   2
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  Fe0  1  0.59  0.77  0.08  1.0
  Fe  Fe1  1  0.43  0.43  0.22  1.0
  Fe  Fe2  1  0.76  0.87  0.85  1.0
  Fe  Fe3  1  0.71  0.69  0.18  1.0
  Fe  Fe4  1  0.45  0.86  0.92  1.0
  Fe  Fe5  1  0.55  0.03  0.73  1.0
  Fe  Fe6  1  0.74  0.86  0.65  1.0
  Fe  Fe7  1  0.5  0.32  0.87  1.0
  Fe  Fe8  1  0.04  0.04  0.35  1.0
  Fe  Fe9  1  0.88  0.83  0.6  1.0
  Fe  Fe10  1  0.97  0.64  0.72  1.0
  Fe  Fe11  1  0.79  0.43  0.88  1.0
  Fe  Fe12  1  0.37  0.67  0.94  1.0
  Fe  Fe13  1  0.87  0.33  0.86  1.0
  Te  Te16  1  0.84  0.82  0.57  1.0
  Te  Te17  1  0.84  0.98  0.71  1.0
  P  P14  1  0.35  0.03  0.95  1.0
  P  P15  1  0.79  0.68  0.97  1.0

data_Fe7TeP
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.56
_cell_length_b   7.48
_cell_length_c   7.65
_cell_angle_alpha   113.86
_cell_angle_beta   94.5
_cell_angle_gamma   93.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe7TeP
_chemical_formula_sum   'Fe14 Te2 P2'
_cell_volume   236.6
_cell_formula_units_Z   2
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  Fe0  1  0.04  0.04  0.35  1.0
  Fe  Fe1  1  0.37  0.67  0.94  1.0
  Fe  Fe2  1  0.43  0.43  0.22  1.0
  Fe  Fe3  1  0.45  0.86  0.92  1.0
  Fe  Fe4  1  0.5  0.32  0.87  1.0
  Fe  Fe5  1  0.55  0.03  0.73  1.0
  Fe  Fe6  1  0.59  0.77  0.08  1.0
  Fe  Fe7  1  0.71  0.69  0.18  1.0
  Fe  Fe8  1  0.74  0.86  0.65  1.0
  Fe  Fe9  1  0.76  0.87  0.85  1.0
  Fe  Fe10  1  0.79  0.43  0.88  1.0
  Fe  Fe11  1  0.87  0.33  0.86  1.0
  Fe  Fe12  1  0.88  0.83  0.6  1.0
  Fe  Fe13  1  0.97  0.64  0.72  1.0
  Te  Te14  1  0.84  0.82  0.57  1.0
  Te  Te15  1  0.84  0.98  0.71  1.0
  P  P16  1  0.35  0.03  0.95  1.0
  P  P17  1  0.79  0.68  0.97  1.0

Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Te Te P P
Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Te Te P P 0 12 o o - 0 17 o o - 0 3 o o o 0 4 o o - 0 8 + + o 1 16 o o - 1 7 o o - 1 3 o o o 2 6 o o o 2 4 o o o 2 15 o o o 2 10 o o o 3 8 + + o 4 12 o o o 4 16 o + o 5 15 o - o 5 6 o - o 6 14 o o o 6 9 o o o 6 8 + + o 6 10 o o o 6 15 o o o 7 13 o o o 7 11 o o o 8 17 - - - 8 15 - - o 8 14 - - o 8 9 - - o 8 16 o o - 9 14 o o o 9 10 o o o 10 14 o o o 10 17 o o o 10 12 + o o 11 13 o o o 
Fe7PTe crystallizes in the triclinic P1 space group. There are fourteen inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to one Fe(13), one Fe(4), one Fe(9), and one P(2) atom. The Fe(1)-Fe(13) bond length is 1.33 Å. The Fe(1)-Fe(4) bond length is 1.32 Å. The Fe(1)-Fe(9) bond length is 2.83 Å. The Fe(1)-P(2) bond length is 1.30 Å. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to one Fe(4), one Fe(8), and one P(1) atom. The Fe(2)-Fe(4) bond length is 2.39 Å. The Fe(2)-Fe(8) bond length is 2.56 Å. The Fe(2)-P(1) bond length is 2.87 Å. In the third Fe site, Fe(3) is bonded in a 4-coordinate geometry to one Fe(5), one Fe(7), one P(2), and one Te(2) atom. The Fe(3)-Fe(5) bond length is 1.59 Å. The Fe(3)-Fe(7) bond length is 1.45 Å. The Fe(3)-P(2) bond length is 2.04 Å. The Fe(3)-Te(2) bond length is 1.59 Å. In the fourth Fe site, Fe(4) is bonded in a 2-coordinate geometry to one Fe(1), one Fe(2), one Fe(9), and one P(2) atom. The Fe(4)-Fe(9) bond length is 2.66 Å. The Fe(4)-P(2) bond length is 1.65 Å. In the fifth Fe site, Fe(5) is bonded in a distorted single-bond geometry to one Fe(13), one Fe(3), and one P(1) atom. The Fe(5)-Fe(13) bond length is 1.46 Å. The Fe(5)-P(1) bond length is 1.35 Å. In the sixth Fe site, Fe(6) is bonded in a 2-coordinate geometry to one Fe(8), one P(1), and one Te(2) atom. The Fe(6)-Fe(8) bond length is 2.01 Å. The Fe(6)-P(1) bond length is 2.02 Å. The Fe(6)-Te(2) bond length is 1.38 Å. In the seventh Fe site, Fe(7) is bonded in a distorted single-bond geometry to one Fe(3) and one Te(2) atom. The Fe(7)-Te(2) bond length is 0.92 Å. In the eighth Fe site, Fe(8) is bonded in a 7-coordinate geometry to one Fe(12), one Fe(13), one Fe(2), one Fe(6), two equivalent Fe(14), and one P(1) atom. The Fe(8)-Fe(12) bond length is 1.47 Å. The Fe(8)-Fe(13) bond length is 2.57 Å. There is one shorter (1.69 Å) and one longer (2.87 Å) Fe(8)-Fe(14) bond length. The Fe(8)-P(1) bond length is 2.58 Å. In the ninth Fe site, Fe(9) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(4), one P(2), one Te(1), and one Te(2) atom. The Fe(9)-P(2) bond length is 3.10 Å. The Fe(9)-Te(1) bond length is 2.92 Å. The Fe(9)-Te(2) bond length is 3.15 Å. In the tenth Fe site, Fe(10) is bonded in a distorted single-bond geometry to one Te(1) atom. The Fe(10)-Te(1) bond length is 0.29 Å. In the eleventh Fe site, Fe(11) is bonded in a 1-coordinate geometry to one Fe(13) and one P(2) atom. The Fe(11)-Fe(13) bond length is 2.31 Å. The Fe(11)-P(2) bond length is 2.08 Å. In the twelfth Fe site, Fe(12) is bonded in a distorted bent 150 degrees geometry to one Fe(14), one Fe(8), and one P(2) atom. The Fe(12)-Fe(14) bond length is 0.80 Å. The Fe(12)-P(2) bond length is 1.75 Å. In the thirteenth Fe site, Fe(13) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(11), one Fe(5), one Fe(8), and two equivalent P(2) atoms. There is one shorter (1.88 Å) and one longer (2.71 Å) Fe(13)-P(2) bond length. In the fourteenth Fe site, Fe(14) is bonded in a distorted single-bond geometry to one Fe(12) and two equivalent Fe(8) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 1-coordinate geometry to one Fe(2), one Fe(5), one Fe(6), and one Fe(8) atom. In the second P site, P(2) is bonded in a 1-coordinate geometry to one Fe(1), one Fe(11), one Fe(12), one Fe(3), one Fe(4), one Fe(9), and two equivalent Fe(13) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted single-bond geometry to one Fe(10) and one Fe(9) atom. In the second Te site, Te(2) is bonded in a distorted single-bond geometry to one Fe(3), one Fe(6), one Fe(7), and one Fe(9) atom.