data_SrFe6Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.59
_cell_length_b   7.59
_cell_length_c   12.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   131.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrFe6Hg
_chemical_formula_sum   'Sr4 Fe24 Hg4'
_cell_volume   536.03
_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
  Sr  Sr28  1  0.12  0.98  0.0  1.0
  Sr  Sr29  1  0.12  0.02  0.0  1.0
  Sr  Sr30  1  0.0  0.0  0.5  1.0
  Sr  Sr31  1  0.0  0.0  0.91  1.0
  Fe  Fe0  1  0.12  0.73  0.81  1.0
  Fe  Fe1  1  0.37  0.26  0.11  1.0
  Fe  Fe2  1  0.87  0.74  0.11  1.0
  Fe  Fe3  1  0.12  0.27  0.81  1.0
  Fe  Fe4  1  0.87  0.26  0.11  1.0
  Fe  Fe5  1  0.37  0.74  0.11  1.0
  Fe  Fe6  1  0.0  0.0  0.2  1.0
  Fe  Fe7  1  0.78  0.38  0.55  1.0
  Fe  Fe8  1  0.78  0.62  0.55  1.0
  Fe  Fe9  1  0.12  0.73  0.6  1.0
  Fe  Fe10  1  0.46  0.62  0.86  1.0
  Fe  Fe11  1  0.78  0.38  0.86  1.0
  Fe  Fe12  1  0.12  0.27  0.6  1.0
  Fe  Fe13  1  0.78  0.62  0.86  1.0
  Fe  Fe14  1  0.46  0.38  0.86  1.0
  Fe  Fe15  1  0.0  0.0  0.0  1.0
  Fe  Fe16  1  0.87  0.74  0.3  1.0
  Fe  Fe17  1  0.87  0.26  0.3  1.0
  Fe  Fe18  1  0.12  0.0  0.2  1.0
  Fe  Fe19  1  0.46  0.38  0.55  1.0
  Fe  Fe20  1  0.46  0.62  0.55  1.0
  Fe  Fe21  1  0.12  0.0  0.0  1.0
  Fe  Fe22  1  0.37  0.74  0.3  1.0
  Fe  Fe23  1  0.37  0.26  0.3  1.0
  Hg  Hg24  1  0.12  0.71  0.2  1.0
  Hg  Hg25  1  0.12  0.29  0.2  1.0
  Hg  Hg26  1  0.12  0.0  0.49  1.0
  Hg  Hg27  1  0.12  0.0  0.92  1.0

data_SrFe6Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.24
_cell_length_b   7.59
_cell_length_c   12.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrFe6Hg
_chemical_formula_sum   'Sr4 Fe24 Hg4'
_cell_volume   536.03
_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
  Sr  Sr0  1  0.0  0.0  0.5  1.0
  Sr  Sr1  1  0.0  0.0  0.91  1.0
  Sr  Sr2  1  0.02  0.14  0.0  1.0
  Sr  Sr3  1  0.98  0.1  0.0  1.0
  Fe  Fe4  1  0.0  0.0  0.0  1.0
  Fe  Fe5  1  0.0  0.0  0.2  1.0
  Fe  Fe6  1  0.0  0.12  0.0  1.0
  Fe  Fe7  1  0.0  0.12  0.2  1.0
  Fe  Fe8  1  0.26  0.14  0.11  1.0
  Fe  Fe9  1  0.26  0.14  0.3  1.0
  Fe  Fe10  1  0.26  0.63  0.11  1.0
  Fe  Fe11  1  0.26  0.63  0.3  1.0
  Fe  Fe12  1  0.27  0.4  0.6  1.0
  Fe  Fe13  1  0.27  0.4  0.81  1.0
  Fe  Fe14  1  0.38  0.16  0.55  1.0
  Fe  Fe15  1  0.38  0.16  0.86  1.0
  Fe  Fe16  1  0.38  0.83  0.55  1.0
  Fe  Fe17  1  0.38  0.83  0.86  1.0
  Fe  Fe18  1  0.62  0.08  0.55  1.0
  Fe  Fe19  1  0.62  0.08  0.86  1.0
  Fe  Fe20  1  0.62  0.41  0.55  1.0
  Fe  Fe21  1  0.62  0.41  0.86  1.0
  Fe  Fe22  1  0.73  0.85  0.6  1.0
  Fe  Fe23  1  0.73  0.85  0.81  1.0
  Fe  Fe24  1  0.74  0.11  0.11  1.0
  Fe  Fe25  1  0.74  0.11  0.3  1.0
  Fe  Fe26  1  0.74  0.61  0.11  1.0
  Fe  Fe27  1  0.74  0.61  0.3  1.0
  Hg  Hg28  1  0.0  0.12  0.49  1.0
  Hg  Hg29  1  0.0  0.12  0.92  1.0
  Hg  Hg30  1  0.29  0.41  0.2  1.0
  Hg  Hg31  1  0.71  0.84  0.2  1.0

Sr Sr Sr Sr Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Hg Hg Hg Hg
Sr Sr Sr Sr Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Hg Hg Hg Hg 0 25 o + o 0 5 o + o 0 6 - o o 0 19 o + o 0 31 o + - 1 25 o o o 1 5 o o o 1 6 - - o 1 19 o o o 1 31 o o - 2 30 o o o 2 12 - - o 2 16 o o o 3 31 o o o 3 7 o o o 3 17 - - o 4 17 - o o 4 15 - o o 4 31 o + o 4 13 o o o 5 25 o o o 5 19 o o o 5 22 o o o 5 10 o o o 5 29 o o o 5 27 o o o 6 19 + + o 6 10 + + o 6 28 + o o 6 25 + + o 6 22 + + o 7 31 o o o 7 18 o o o 7 14 o o o 8 29 + o o 8 21 o o o 9 28 o o o 9 26 o o o 10 22 o o o 10 20 - - o 10 27 o o o 10 29 o o o 11 12 o o o 11 13 + o o 12 23 o o o 12 13 + o o 13 30 o + o 14 18 o o o 15 17 o o o 16 30 o o o 16 24 o o o 16 23 o o o 17 18 o o o 19 25 o o o 20 28 + o o 20 22 + + o 21 29 + o o 22 27 o o o 22 28 o - o 22 29 o o o 23 24 o o o 25 31 o o - 26 28 o o o 27 29 o o o 
SrFe6Hg crystallizes in the triclinic P1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a single-bond geometry to one Fe(22) and one Fe(3) atom. The Sr(1)-Fe(22) bond length is 0.15 Å. The Sr(1)-Fe(3) bond length is 2.02 Å. In the second Sr site, Sr(2) is bonded in a single-bond geometry to one Fe(15), one Fe(16), one Fe(2), and one Fe(22) atom. The Sr(2)-Fe(15) bond length is 2.80 Å. The Sr(2)-Fe(16) bond length is 0.83 Å. The Sr(2)-Fe(2) bond length is 2.02 Å. The Sr(2)-Fe(22) bond length is 0.15 Å. In the third Sr site, Sr(3) is bonded in a single-bond geometry to one Fe(13), one Fe(17), one Fe(21), one Fe(9), and one Hg(3) atom. The Sr(3)-Fe(13) bond length is 2.02 Å. The Sr(3)-Fe(17) bond length is 2.89 Å. The Sr(3)-Fe(21) bond length is 3.15 Å. The Sr(3)-Fe(9) bond length is 2.25 Å. The Sr(3)-Hg(3) bond length is 0.93 Å. In the fourth Sr site, Sr(4) is bonded in a 1-coordinate geometry to one Fe(11), one Fe(14), one Fe(16), one Fe(4), and one Hg(4) atom. The Sr(4)-Fe(11) bond length is 3.15 Å. The Sr(4)-Fe(14) bond length is 2.25 Å. The Sr(4)-Fe(16) bond length is 1.13 Å. The Sr(4)-Fe(4) bond length is 2.02 Å. The Sr(4)-Hg(4) bond length is 0.93 Å. There are twenty-four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one Fe(10), one Fe(11), one Fe(12), one Fe(14), and one Hg(4) atom. The Fe(1)-Fe(10) bond length is 2.69 Å. The Fe(1)-Fe(11) bond length is 3.17 Å. The Fe(1)-Fe(12) bond length is 2.22 Å. The Fe(1)-Fe(14) bond length is 2.20 Å. The Fe(1)-Hg(4) bond length is 2.45 Å. In the second Fe site, Fe(2) is bonded in a distorted single-bond geometry to one Sr(2) and one Fe(15) atom. The Fe(2)-Fe(15) bond length is 3.17 Å. In the third Fe site, Fe(3) is bonded in a 1-coordinate geometry to one Sr(1), one Fe(17), and one Hg(1) atom. The Fe(3)-Fe(17) bond length is 2.40 Å. The Fe(3)-Hg(1) bond length is 2.35 Å. In the fourth Fe site, Fe(4) is bonded in a single-bond geometry to one Sr(4), one Fe(11), one Fe(12), and one Fe(15) atom. The Fe(4)-Fe(11) bond length is 2.22 Å. The Fe(4)-Fe(12) bond length is 3.17 Å. The Fe(4)-Fe(15) bond length is 2.20 Å. In the fifth Fe site, Fe(5) is bonded in a distorted single-bond geometry to one Fe(12), one Hg(1), and one Hg(2) atom. The Fe(5)-Fe(12) bond length is 3.41 Å. The Fe(5)-Hg(1) bond length is 2.87 Å. The Fe(5)-Hg(2) bond length is 2.13 Å. In the sixth Fe site, Fe(6) is bonded in a distorted single-bond geometry to one Fe(11) and one Hg(1) atom. The Fe(6)-Fe(11) bond length is 3.41 Å. The Fe(6)-Hg(1) bond length is 2.13 Å. In the seventh Fe site, Fe(7) is bonded in a distorted water-like geometry to one Fe(17), one Fe(19), and one Hg(2) atom. The Fe(7)-Fe(17) bond length is 1.94 Å. The Fe(7)-Fe(19) bond length is 0.93 Å. The Fe(7)-Hg(2) bond length is 1.71 Å. In the eighth Fe site, Fe(8) is bonded in a 5-coordinate geometry to one Fe(10), one Fe(13), one Fe(18), one Fe(20), and one Fe(9) atom. The Fe(8)-Fe(10) bond length is 2.22 Å. The Fe(8)-Fe(13) bond length is 3.17 Å. The Fe(8)-Fe(18) bond length is 3.41 Å. The Fe(8)-Fe(20) bond length is 2.48 Å. The Fe(8)-Fe(9) bond length is 1.89 Å. In the ninth Fe site, Fe(9) is bonded in a 3-coordinate geometry to one Sr(3), one Fe(10), one Fe(17), one Fe(20), one Fe(21), and one Fe(8) atom. The Fe(9)-Fe(10) bond length is 2.20 Å. The Fe(9)-Fe(17) bond length is 3.17 Å. The Fe(9)-Fe(20) bond length is 1.87 Å. The Fe(9)-Fe(21) bond length is 2.48 Å. In the tenth Fe site, Fe(10) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(21), one Fe(8), one Fe(9), and one Hg(3) atom. The Fe(10)-Fe(21) bond length is 3.17 Å. The Fe(10)-Hg(3) bond length is 2.45 Å. In the eleventh Fe site, Fe(11) is bonded in a 6-coordinate geometry to one Sr(4), one Fe(1), one Fe(14), one Fe(15), one Fe(4), and one Fe(6) atom. The Fe(11)-Fe(14) bond length is 2.48 Å. The Fe(11)-Fe(15) bond length is 1.89 Å. In the twelfth Fe site, Fe(12) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(14), one Fe(15), one Fe(4), and one Fe(5) atom. The Fe(12)-Fe(14) bond length is 1.89 Å. The Fe(12)-Fe(15) bond length is 2.48 Å. In the thirteenth Fe site, Fe(13) is bonded in a single-bond geometry to one Sr(3), one Fe(20), one Fe(21), and one Fe(8) atom. The Fe(13)-Fe(20) bond length is 2.20 Å. The Fe(13)-Fe(21) bond length is 2.22 Å. In the fourteenth Fe site, Fe(14) is bonded in a 3-coordinate geometry to one Sr(4), one Fe(1), one Fe(11), one Fe(12), and one Fe(15) atom. The Fe(14)-Fe(15) bond length is 1.87 Å. In the fifteenth Fe site, Fe(15) is bonded in a 7-coordinate geometry to one Sr(2), one Fe(11), one Fe(12), one Fe(14), one Fe(2), one Fe(4), and one Hg(4) atom. The Fe(15)-Hg(4) bond length is 2.35 Å. In the sixteenth Fe site, Fe(16) is bonded in a distorted L-shaped geometry to one Sr(2) and one Sr(4) atom. In the seventeenth Fe site, Fe(17) is bonded in a 8-coordinate geometry to one Sr(3), one Fe(19), one Fe(24), one Fe(3), one Fe(7), one Fe(9), one Hg(1), and one Hg(3) atom. The Fe(17)-Fe(19) bond length is 1.99 Å. The Fe(17)-Fe(24) bond length is 3.07 Å. The Fe(17)-Hg(1) bond length is 2.35 Å. The Fe(17)-Hg(3) bond length is 2.86 Å. In the eighteenth Fe site, Fe(18) is bonded in a distorted single-bond geometry to one Fe(8), one Hg(1), and one Hg(2) atom. The Fe(18)-Hg(1) bond length is 2.87 Å. The Fe(18)-Hg(2) bond length is 2.13 Å. In the nineteenth Fe site, Fe(19) is bonded in a distorted single-bond geometry to one Fe(17), one Fe(24), one Fe(7), and one Hg(1) atom. The Fe(19)-Fe(24) bond length is 1.99 Å. The Fe(19)-Hg(1) bond length is 2.17 Å. In the twentieth Fe site, Fe(20) is bonded in a 6-coordinate geometry to one Fe(13), one Fe(21), one Fe(24), one Fe(8), one Fe(9), and one Hg(3) atom. The Fe(20)-Fe(21) bond length is 1.89 Å. The Fe(20)-Fe(24) bond length is 3.17 Å. The Fe(20)-Hg(3) bond length is 2.35 Å. In the twenty-first Fe site, Fe(21) is bonded in a 6-coordinate geometry to one Sr(3), one Fe(10), one Fe(13), one Fe(20), one Fe(23), and one Fe(9) atom. The Fe(21)-Fe(23) bond length is 3.41 Å. In the twenty-second Fe site, Fe(22) is bonded in a linear geometry to one Sr(1) and one Sr(2) atom. In the twenty-third Fe site, Fe(23) is bonded in a distorted single-bond geometry to one Fe(21) and one Hg(1) atom. The Fe(23)-Hg(1) bond length is 2.13 Å. In the twenty-fourth Fe site, Fe(24) is bonded in a 3-coordinate geometry to one Fe(17), one Fe(19), one Fe(20), one Hg(2), and one Hg(3) atom. The Fe(24)-Hg(2) bond length is 2.35 Å. The Fe(24)-Hg(3) bond length is 2.86 Å. There are four inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 7-coordinate geometry to one Fe(17), one Fe(18), one Fe(19), one Fe(23), one Fe(3), one Fe(5), and one Fe(6) atom. In the second Hg site, Hg(2) is bonded in a 1-coordinate geometry to one Fe(18), one Fe(24), one Fe(5), and one Fe(7) atom. In the third Hg site, Hg(3) is bonded in a single-bond geometry to one Sr(3), one Fe(10), one Fe(17), one Fe(20), and one Fe(24) atom. In the fourth Hg site, Hg(4) is bonded in a distorted single-bond geometry to one Sr(4), one Fe(1), and one Fe(15) atom.