data_Fe2P6W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   19.86
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2P6W
_chemical_formula_sum   'Fe8 P24 W4'
_cell_volume   575.71
_cell_formula_units_Z   4
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  0.7  0.69  0.34  1.0
  Fe  Fe1  1  0.0  0.1  0.03  1.0
  Fe  Fe2  1  0.7  0.17  0.03  1.0
  Fe  Fe3  1  0.0  0.76  0.34  1.0
  Fe  Fe4  1  0.7  0.0  0.34  1.0
  Fe  Fe5  1  0.0  0.93  0.03  1.0
  Fe  Fe6  1  0.7  0.86  0.03  1.0
  Fe  Fe7  1  0.0  0.93  0.34  1.0
  P  P8  1  0.82  0.59  0.06  1.0
  P  P9  1  0.88  0.19  0.75  1.0
  P  P10  1  0.57  0.59  0.62  1.0
  P  P11  1  0.52  0.19  0.31  1.0
  P  P12  1  0.57  0.27  0.31  1.0
  P  P13  1  0.52  0.66  0.62  1.0
  P  P14  1  0.82  0.27  0.75  1.0
  P  P15  1  0.88  0.66  0.06  1.0
  P  P16  1  0.79  0.98  0.64  1.0
  P  P17  1  0.91  0.81  0.96  1.0
  P  P18  1  0.61  0.98  0.42  1.0
  P  P19  1  0.48  0.81  0.73  1.0
  P  P20  1  0.61  0.88  0.73  1.0
  P  P21  1  0.48  0.05  0.42  1.0
  P  P22  1  0.79  0.88  0.96  1.0
  P  P23  1  0.91  0.05  0.64  1.0
  P  P24  1  0.48  0.34  0.14  1.0
  P  P25  1  0.22  0.44  0.83  1.0
  P  P26  1  0.92  0.34  0.55  1.0
  P  P27  1  0.17  0.44  0.23  1.0
  P  P28  1  0.92  0.52  0.23  1.0
  P  P29  1  0.17  0.41  0.55  1.0
  P  P30  1  0.48  0.52  0.83  1.0
  P  P31  1  0.22  0.41  0.14  1.0
  W  W32  1  0.7  0.19  0.34  1.0
  W  W33  1  0.0  0.6  0.03  1.0
  W  W34  1  0.7  0.67  0.03  1.0
  W  W35  1  0.0  0.26  0.34  1.0

data_Fe2P6W
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.37
_cell_length_b   5.4
_cell_length_c   19.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2P6W
_chemical_formula_sum   'Fe8 P24 W4'
_cell_volume   575.71
_cell_formula_units_Z   4
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  0.03  0.0  0.1  1.0
  Fe  Fe1  1  0.03  0.0  0.93  1.0
  Fe  Fe2  1  0.03  0.7  0.17  1.0
  Fe  Fe3  1  0.03  0.7  0.86  1.0
  Fe  Fe4  1  0.34  0.0  0.76  1.0
  Fe  Fe5  1  0.34  0.0  0.93  1.0
  Fe  Fe6  1  0.34  0.7  0.0  1.0
  Fe  Fe7  1  0.34  0.7  0.69  1.0
  P  P8  1  0.06  0.82  0.59  1.0
  P  P9  1  0.06  0.88  0.66  1.0
  P  P10  1  0.14  0.22  0.41  1.0
  P  P11  1  0.14  0.48  0.34  1.0
  P  P12  1  0.23  0.17  0.44  1.0
  P  P13  1  0.23  0.92  0.52  1.0
  P  P14  1  0.31  0.52  0.19  1.0
  P  P15  1  0.31  0.57  0.27  1.0
  P  P16  1  0.42  0.48  0.05  1.0
  P  P17  1  0.42  0.61  0.98  1.0
  P  P18  1  0.55  0.17  0.41  1.0
  P  P19  1  0.55  0.92  0.34  1.0
  P  P20  1  0.62  0.52  0.66  1.0
  P  P21  1  0.62  0.57  0.59  1.0
  P  P22  1  0.64  0.79  0.98  1.0
  P  P23  1  0.64  0.91  0.05  1.0
  P  P24  1  0.73  0.48  0.81  1.0
  P  P25  1  0.73  0.61  0.88  1.0
  P  P26  1  0.75  0.82  0.27  1.0
  P  P27  1  0.75  0.88  0.19  1.0
  P  P28  1  0.83  0.22  0.44  1.0
  P  P29  1  0.83  0.48  0.52  1.0
  P  P30  1  0.96  0.79  0.88  1.0
  P  P31  1  0.96  0.91  0.81  1.0
  W  W32  1  0.03  0.0  0.6  1.0
  W  W33  1  0.03  0.7  0.67  1.0
  W  W34  1  0.34  0.0  0.26  1.0
  W  W35  1  0.34  0.7  0.19  1.0

Fe Fe Fe Fe Fe Fe Fe Fe P P P P P P P P P P P P P P P P P P P P P P P P W W W W
Fe Fe Fe Fe Fe Fe Fe Fe P P P P P P P P P P P P P P P P P P P P P P P P W W W W 0 13 o o o 0 34 o o o 0 15 o o o 0 3 + o o 1 23 - o - 1 9 - o - 1 2 - o o 2 11 o o o 2 9 o o - 2 32 o o o 3 15 - o o 3 17 - o - 4 18 o - o 4 16 o - o 4 21 o o o 5 22 - o - 5 7 o o o 6 22 o o - 6 17 o o - 6 20 o o - 8 33 + o o 8 28 o o o 9 14 o o o 10 13 o o o 10 30 o o o 11 32 o o o 11 12 o o o 12 32 o o o 12 24 o o o 12 35 + o o 14 26 o o o 14 35 + o o 15 34 o o o 16 18 o o o 16 23 o + o 17 22 o o o 18 21 o + o 19 20 o o o 20 22 o o o 24 31 o o o 25 29 o o o 25 31 o o + 25 30 o o o 26 35 + o o 26 29 + o o 27 31 o o o 27 28 - o o 27 29 o o o 28 33 + o o 32 35 + o o 
WFe2P6 crystallizes in the triclinic P1 space group. There are four inequivalent W sites. In the first W site, W(1) is bonded in a 2-coordinate geometry to one Fe(3), one P(4), and one P(5) atom. The W(1)-Fe(3) bond length is 1.71 Å. The W(1)-P(4) bond length is 0.99 Å. The W(1)-P(5) bond length is 1.71 Å. In the second W site, W(2) is bonded in a distorted single-bond geometry to one P(1), one P(21), and one P(23) atom. The W(2)-P(1) bond length is 0.99 Å. The W(2)-P(21) bond length is 2.05 Å. The W(2)-P(23) bond length is 3.26 Å. In the third W site, W(3) is bonded in a distorted single-bond geometry to one Fe(1), one P(6), and one P(8) atom. The W(3)-Fe(1) bond length is 1.71 Å. The W(3)-P(6) bond length is 2.38 Å. The W(3)-P(8) bond length is 0.99 Å. In the fourth W site, W(4) is bonded in a 1-coordinate geometry to one P(19) and one P(5) atom. The W(4)-P(19) bond length is 2.05 Å. The W(4)-P(5) bond length is 2.31 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one W(3), one Fe(4), one P(6), and one P(8) atom. The Fe(1)-Fe(4) bond length is 2.15 Å. The Fe(1)-P(6) bond length is 1.85 Å. The Fe(1)-P(8) bond length is 1.85 Å. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to one Fe(3), one P(16), and one P(2) atom. The Fe(2)-Fe(3) bond length is 2.15 Å. The Fe(2)-P(16) bond length is 2.34 Å. The Fe(2)-P(2) bond length is 2.49 Å. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to one W(1), one Fe(2), and one P(2) atom. The Fe(3)-P(2) bond length is 1.85 Å. In the fourth Fe site, Fe(4) is bonded in a 3-coordinate geometry to one Fe(1), one P(10), and one P(8) atom. The Fe(4)-P(10) bond length is 2.34 Å. The Fe(4)-P(8) bond length is 2.49 Å. In the fifth Fe site, Fe(5) is bonded in a single-bond geometry to one P(11), one P(14), one P(16), and one P(9) atom. The Fe(5)-P(11) bond length is 0.74 Å. The Fe(5)-P(14) bond length is 1.57 Å. The Fe(5)-P(16) bond length is 2.22 Å. The Fe(5)-P(9) bond length is 1.73 Å. In the sixth Fe site, Fe(6) is bonded in a distorted single-bond geometry to one Fe(8), one P(15), and one P(9) atom. The Fe(6)-Fe(8) bond length is 1.69 Å. The Fe(6)-P(15) bond length is 1.57 Å. The Fe(6)-P(9) bond length is 2.61 Å. In the seventh Fe site, Fe(7) is bonded in a single-bond geometry to one P(10), one P(12), one P(13), and one P(15) atom. The Fe(7)-P(10) bond length is 1.57 Å. The Fe(7)-P(12) bond length is 2.22 Å. The Fe(7)-P(13) bond length is 1.73 Å. The Fe(7)-P(15) bond length is 0.74 Å. In the eighth Fe site, Fe(8) is bonded in a 2-coordinate geometry to one Fe(6) and one P(9) atom. The Fe(8)-P(9) bond length is 2.22 Å. There are twenty-four inequivalent P sites. In the first P site, P(1) is bonded in a single-bond geometry to one W(2), one P(21), and one P(23) atom. The P(1)-P(21) bond length is 1.86 Å. The P(1)-P(23) bond length is 2.72 Å. In the second P site, P(2) is bonded in a 2-coordinate geometry to one Fe(2), one Fe(3), and one P(7) atom. The P(2)-P(7) bond length is 1.44 Å. In the third P site, P(3) is bonded in a 2-coordinate geometry to one P(23) and one P(6) atom. The P(3)-P(23) bond length is 1.94 Å. The P(3)-P(6) bond length is 1.44 Å. In the fourth P site, P(4) is bonded in a single-bond geometry to one W(1) and one P(5) atom. The P(4)-P(5) bond length is 1.44 Å. In the fifth P site, P(5) is bonded in a 4-coordinate geometry to one W(1), one W(4), one P(17), and one P(4) atom. The P(5)-P(17) bond length is 1.86 Å. In the sixth P site, P(6) is bonded in a 3-coordinate geometry to one W(3), one Fe(1), and one P(3) atom. In the seventh P site, P(7) is bonded in a 1-coordinate geometry to one P(19) and one P(2) atom. The P(7)-P(19) bond length is 1.94 Å. In the eighth P site, P(8) is bonded in a distorted single-bond geometry to one W(3), one Fe(1), and one Fe(4) atom. In the ninth P site, P(9) is bonded in a 6-coordinate geometry to one Fe(5), one Fe(6), one Fe(8), one P(11), one P(13), and one P(16) atom. The P(9)-P(11) bond length is 1.54 Å. The P(9)-P(13) bond length is 2.33 Å. The P(9)-P(16) bond length is 1.56 Å. In the tenth P site, P(10) is bonded in a 3-coordinate geometry to one Fe(4), one Fe(7), and one P(15) atom. The P(10)-P(15) bond length is 1.56 Å. In the eleventh P site, P(11) is bonded in a single-bond geometry to one Fe(5) and one P(9) atom. In the twelfth P site, P(12) is bonded in a 2-coordinate geometry to one Fe(7) and one P(13) atom. The P(12)-P(13) bond length is 1.56 Å. In the thirteenth P site, P(13) is bonded in a 3-coordinate geometry to one Fe(7), one P(12), one P(15), and one P(9) atom. The P(13)-P(15) bond length is 1.54 Å. In the fourteenth P site, P(14) is bonded in a 1-coordinate geometry to one Fe(5) atom. In the fifteenth P site, P(15) is bonded in a distorted single-bond geometry to one Fe(6), one Fe(7), one P(10), and one P(13) atom. In the sixteenth P site, P(16) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(5), and one P(9) atom. In the seventeenth P site, P(17) is bonded in a distorted bent 150 degrees geometry to one P(24) and one P(5) atom. The P(17)-P(24) bond length is 1.96 Å. In the eighteenth P site, P(18) is bonded in a distorted trigonal non-coplanar geometry to one P(22), one P(23), and one P(24) atom. The P(18)-P(22) bond length is 1.64 Å. The P(18)-P(23) bond length is 1.96 Å. The P(18)-P(24) bond length is 1.80 Å. In the nineteenth P site, P(19) is bonded in a 3-coordinate geometry to one W(4), one P(22), and one P(7) atom. The P(19)-P(22) bond length is 1.96 Å. In the twentieth P site, P(20) is bonded in a distorted single-bond geometry to one P(21), one P(22), and one P(24) atom. The P(20)-P(21) bond length is 1.96 Å. The P(20)-P(22) bond length is 1.80 Å. The P(20)-P(24) bond length is 0.83 Å. In the twenty-first P site, P(21) is bonded in a distorted trigonal planar geometry to one W(2), one P(1), and one P(20) atom. In the twenty-second P site, P(22) is bonded in a distorted trigonal non-coplanar geometry to one P(18), one P(19), and one P(20) atom. In the twenty-third P site, P(23) is bonded in a 4-coordinate geometry to one W(2), one P(1), one P(18), and one P(3) atom. In the twenty-fourth P site, P(24) is bonded in a distorted single-bond geometry to one P(17), one P(18), and one P(20) atom.