data_Fe3TeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   9.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3TeO8
_chemical_formula_sum   'Fe6 Te2 O16'
_cell_volume   283.69
_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  0.97  0.42  0.57  1.0
  Fe  Fe1  1  0.5  0.86  0.57  1.0
  Fe  Fe2  1  0.45  0.86  0.57  1.0
  Fe  Fe3  1  0.52  0.28  0.93  1.0
  Fe  Fe4  1  0.48  0.28  0.93  1.0
  Fe  Fe5  1  0.0  0.73  0.93  1.0
  Te  Te6  1  0.97  0.71  0.16  1.0
  Te  Te7  1  0.0  0.43  0.52  1.0
  O  O8  1  0.97  0.37  0.9  1.0
  O  O9  1  0.67  0.47  0.87  1.0
  O  O10  1  0.97  0.71  0.71  1.0
  O  O11  1  0.0  0.0  0.38  1.0
  O  O12  1  0.0  0.0  0.74  1.0
  O  O13  1  0.54  0.89  0.9  1.0
  O  O14  1  0.28  0.47  0.87  1.0
  O  O15  1  0.97  0.21  0.87  1.0
  O  O16  1  0.57  0.26  0.55  1.0
  O  O17  1  0.4  0.89  0.9  1.0
  O  O18  1  0.0  0.94  0.23  1.0
  O  O19  1  0.69  0.68  0.23  1.0
  O  O20  1  0.0  0.43  0.06  1.0
  O  O21  1  0.43  0.26  0.55  1.0
  O  O22  1  0.31  0.68  0.23  1.0
  O  O23  1  0.0  0.78  0.55  1.0

data_Fe3TeO8
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   9.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3TeO8
_chemical_formula_sum   'Fe6 Te2 O16'
_cell_volume   283.69
_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  0.0  0.73  0.93  1.0
  Fe  Fe1  1  0.45  0.86  0.57  1.0
  Fe  Fe2  1  0.48  0.28  0.93  1.0
  Fe  Fe3  1  0.5  0.86  0.57  1.0
  Fe  Fe4  1  0.52  0.28  0.93  1.0
  Fe  Fe5  1  0.97  0.42  0.57  1.0
  Te  Te6  1  0.0  0.43  0.52  1.0
  Te  Te7  1  0.97  0.71  0.16  1.0
  O  O8  1  0.0  0.0  0.38  1.0
  O  O9  1  0.0  0.0  0.74  1.0
  O  O10  1  0.0  0.78  0.55  1.0
  O  O11  1  0.0  0.43  0.06  1.0
  O  O12  1  0.0  0.94  0.23  1.0
  O  O13  1  0.28  0.47  0.87  1.0
  O  O14  1  0.31  0.68  0.23  1.0
  O  O15  1  0.4  0.89  0.9  1.0
  O  O16  1  0.43  0.26  0.55  1.0
  O  O17  1  0.54  0.89  0.9  1.0
  O  O18  1  0.57  0.26  0.55  1.0
  O  O19  1  0.67  0.47  0.87  1.0
  O  O20  1  0.69  0.68  0.23  1.0
  O  O21  1  0.97  0.21  0.87  1.0
  O  O22  1  0.97  0.37  0.9  1.0
  O  O23  1  0.97  0.71  0.71  1.0

Fe Fe Fe Fe Fe Fe Te Te O O O O O O O O O O O O O O O O
Fe3TeO8 crystallizes in the triclinic P1 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to one Te(2), one O(16), one O(3), and one O(9) atom. The Fe(1)-Te(2) bond length is 0.53 Å. The Fe(1)-O(16) bond length is 2.07 Å. The Fe(1)-O(3) bond length is 2.16 Å. The Fe(1)-O(9) bond length is 2.09 Å. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one Fe(3) atom. The Fe(2)-Fe(3) bond length is 0.30 Å. In the third Fe site, Fe(3) is bonded in a 1-coordinate geometry to one Fe(2), one O(16), and one O(9) atom. The Fe(3)-O(16) bond length is 2.44 Å. The Fe(3)-O(9) bond length is 2.08 Å. In the fourth Fe site, Fe(4) is bonded in a distorted water-like geometry to one Fe(5), one O(1), one O(10), and one O(2) atom. The Fe(4)-Fe(5) bond length is 0.30 Å. The Fe(4)-O(1) bond length is 2.44 Å. The Fe(4)-O(10) bond length is 2.08 Å. The Fe(4)-O(2) bond length is 1.13 Å. In the fifth Fe site, Fe(5) is bonded in a 3-coordinate geometry to one Fe(4), one O(2), and one O(7) atom. The Fe(5)-O(2) bond length is 1.24 Å. The Fe(5)-O(7) bond length is 2.06 Å. In the sixth Fe site, Fe(6) is bonded in a distorted pentagonal bipyramidal geometry to one Te(1), one O(1), one O(10), one O(13), one O(2), one O(3), and one O(5) atom. The Fe(6)-Te(1) bond length is 2.12 Å. The Fe(6)-O(1) bond length is 2.07 Å. The Fe(6)-O(10) bond length is 2.09 Å. The Fe(6)-O(13) bond length is 2.16 Å. The Fe(6)-O(2) bond length is 1.88 Å. The Fe(6)-O(3) bond length is 2.09 Å. The Fe(6)-O(5) bond length is 2.37 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 5-coordinate geometry to one Fe(6), one O(11), one O(12), one O(13), and one O(15) atom. The Te(1)-O(11) bond length is 1.42 Å. The Te(1)-O(12) bond length is 1.68 Å. The Te(1)-O(13) bond length is 1.99 Å. The Te(1)-O(15) bond length is 2.22 Å. In the second Te site, Te(2) is bonded in a single-bond geometry to one Fe(1), one O(16), and one O(4) atom. The Te(2)-O(16) bond length is 2.09 Å. The Te(2)-O(4) bond length is 2.83 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Fe(4), one Fe(6), one O(13), one O(7), and one O(8) atom. The O(1)-O(13) bond length is 1.52 Å. The O(1)-O(7) bond length is 1.62 Å. The O(1)-O(8) bond length is 0.99 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(4), one Fe(5), and one Fe(6) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(6), one O(16), and one O(5) atom. The O(3)-O(16) bond length is 1.52 Å. The O(3)-O(5) bond length is 1.65 Å. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Te(2), one O(11), and one O(16) atom. The O(4)-O(11) bond length is 1.47 Å. The O(4)-O(16) bond length is 1.99 Å. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Fe(6), one O(3), and one O(8) atom. The O(5)-O(8) bond length is 1.80 Å. In the sixth O site, O(6) is bonded in a single-bond geometry to one O(10) atom. The O(6)-O(10) bond length is 0.83 Å. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Fe(5), one O(1), and one O(8) atom. The O(7)-O(8) bond length is 1.70 Å. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one O(1), one O(5), and one O(7) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one O(14) atom. The O(9)-O(14) bond length is 0.83 Å. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Fe(4), one Fe(6), and one O(6) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Te(1) and one O(4) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Te(1) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Fe(6), one Te(1), and one O(1) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one O(9) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one Te(1) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(3), one Te(2), one O(3), and one O(4) atom.