data_Ce2Fe20Si2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   7.76
_cell_length_c   7.78
_cell_angle_alpha   81.5
_cell_angle_beta   66.03
_cell_angle_gamma   65.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2Fe20Si2C
_chemical_formula_sum   'Ce2 Fe20 Si2 C1'
_cell_volume   320.27
_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
  Ce  Ce0  1  0.18  0.76  0.78  1.0
  Ce  Ce1  1  0.53  0.16  0.32  1.0
  Fe  Fe2  1  0.75  0.19  0.31  1.0
  Fe  Fe3  1  0.95  0.73  0.8  1.0
  Fe  Fe4  1  0.51  0.9  0.73  1.0
  Fe  Fe5  1  0.54  0.68  1.0  1.0
  Fe  Fe6  1  0.93  0.46  0.38  1.0
  Fe  Fe7  1  0.9  0.23  0.54  1.0
  Fe  Fe8  1  0.41  0.82  0.6  1.0
  Fe  Fe9  1  0.41  0.44  0.85  1.0
  Fe  Fe10  1  0.78  0.15  0.09  1.0
  Fe  Fe11  1  0.81  0.04  0.26  1.0
  Fe  Fe12  1  0.2  0.02  0.37  1.0
  Fe  Fe13  1  0.17  0.24  0.11  1.0
  Fe  Fe14  1  0.78  0.46  0.72  1.0
  Fe  Fe15  1  0.81  0.69  0.56  1.0
  Fe  Fe16  1  0.29  0.1  0.51  1.0
  Fe  Fe17  1  0.3  0.48  0.26  1.0
  Fe  Fe18  1  0.93  0.77  0.01  1.0
  Fe  Fe19  1  0.89  0.88  0.84  1.0
  Fe  Fe20  1  0.18  0.0  0.0  1.0
  Fe  Fe21  1  0.78  0.54  0.0  1.0
  Si  Si22  1  0.76  0.92  0.55  1.0
  Si  Si23  1  0.17  0.46  0.55  1.0
  C  C24  1  0.0  0.0  0.0  1.0

data_Ce2Fe20Si2C
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.37
_cell_length_b   7.76
_cell_length_c   7.78
_cell_angle_alpha   81.5
_cell_angle_beta   66.03
_cell_angle_gamma   65.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2Fe20Si2C
_chemical_formula_sum   'Ce2 Fe20 Si2 C1'
_cell_volume   320.27
_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
  Ce  Ce0  1  0.18  0.76  0.78  1.0
  Ce  Ce1  1  0.53  0.16  0.32  1.0
  Fe  Fe2  1  0.17  0.24  0.11  1.0
  Fe  Fe3  1  0.18  0.0  0.0  1.0
  Fe  Fe4  1  0.2  0.02  0.37  1.0
  Fe  Fe5  1  0.29  0.1  0.51  1.0
  Fe  Fe6  1  0.3  0.48  0.26  1.0
  Fe  Fe7  1  0.41  0.44  0.85  1.0
  Fe  Fe8  1  0.41  0.82  0.6  1.0
  Fe  Fe9  1  0.51  0.9  0.73  1.0
  Fe  Fe10  1  0.54  0.68  1.0  1.0
  Fe  Fe11  1  0.75  0.19  0.31  1.0
  Fe  Fe12  1  0.78  0.54  0.0  1.0
  Fe  Fe13  1  0.78  0.15  0.09  1.0
  Fe  Fe14  1  0.78  0.46  0.72  1.0
  Fe  Fe15  1  0.81  0.69  0.56  1.0
  Fe  Fe16  1  0.81  0.04  0.26  1.0
  Fe  Fe17  1  0.89  0.88  0.84  1.0
  Fe  Fe18  1  0.9  0.23  0.54  1.0
  Fe  Fe19  1  0.93  0.46  0.38  1.0
  Fe  Fe20  1  0.93  0.77  0.01  1.0
  Fe  Fe21  1  0.95  0.73  0.8  1.0
  Si  Si22  1  0.17  0.46  0.55  1.0
  Si  Si23  1  0.76  0.92  0.55  1.0
  C  C24  1  0.0  0.0  0.0  1.0

Ce Ce Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Si Si C
Ce2Fe20Si2C crystallizes in the triclinic P1 space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 6-coordinate geometry to one Fe(17), one Fe(18), one Fe(2), one Fe(7), one Fe(8), and one C(1) atom. The Ce(1)-Fe(17) bond length is 1.81 Å. The Ce(1)-Fe(18) bond length is 1.54 Å. The Ce(1)-Fe(2) bond length is 1.44 Å. The Ce(1)-Fe(7) bond length is 1.82 Å. The Ce(1)-Fe(8) bond length is 2.42 Å. The Ce(1)-C(1) bond length is 2.32 Å. In the second Ce site, Ce(2) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(10), one Fe(12), one Fe(15), one Fe(16), one Fe(9), and one Si(2) atom. The Ce(2)-Fe(1) bond length is 1.44 Å. The Ce(2)-Fe(10) bond length is 1.54 Å. The Ce(2)-Fe(12) bond length is 3.19 Å. The Ce(2)-Fe(15) bond length is 1.82 Å. The Ce(2)-Fe(16) bond length is 2.42 Å. The Ce(2)-Fe(9) bond length is 1.81 Å. The Ce(2)-Si(2) bond length is 2.71 Å. There are twenty inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one Ce(2), one Fe(10), one Fe(12), and one Fe(6) atom. The Fe(1)-Fe(10) bond length is 1.07 Å. The Fe(1)-Fe(12) bond length is 2.65 Å. The Fe(1)-Fe(6) bond length is 2.49 Å. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one Ce(1), one Fe(17), one Fe(18), and one Si(2) atom. The Fe(2)-Fe(17) bond length is 1.64 Å. The Fe(2)-Fe(18) bond length is 1.07 Å. The Fe(2)-Si(2) bond length is 2.60 Å. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to one Fe(7) and one Si(1) atom. The Fe(3)-Fe(7) bond length is 1.66 Å. The Fe(3)-Si(1) bond length is 1.72 Å. In the fourth Fe site, Fe(4) is bonded in a distorted single-bond geometry to one Fe(13) and one Fe(20) atom. The Fe(4)-Fe(13) bond length is 2.46 Å. The Fe(4)-Fe(20) bond length is 1.45 Å. In the fifth Fe site, Fe(5) is bonded in a 5-coordinate geometry to one Fe(12), one Fe(13), one Fe(14), one Fe(16), one Fe(6), and one Si(2) atom. The Fe(5)-Fe(12) bond length is 2.46 Å. The Fe(5)-Fe(13) bond length is 2.39 Å. The Fe(5)-Fe(14) bond length is 2.14 Å. The Fe(5)-Fe(16) bond length is 2.29 Å. The Fe(5)-Fe(6) bond length is 2.04 Å. The Fe(5)-Si(2) bond length is 2.42 Å. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(11), one Fe(13), one Fe(15), one Fe(5), and one Si(1) atom. The Fe(6)-Fe(11) bond length is 1.99 Å. The Fe(6)-Fe(13) bond length is 2.14 Å. The Fe(6)-Fe(15) bond length is 2.20 Å. The Fe(6)-Si(1) bond length is 2.84 Å. In the seventh Fe site, Fe(7) is bonded in a 1-coordinate geometry to one Ce(1) and one Fe(3) atom. In the eighth Fe site, Fe(8) is bonded in a distorted single-bond geometry to one Ce(1), one Fe(12), and one Fe(13) atom. The Fe(8)-Fe(12) bond length is 2.65 Å. The Fe(8)-Fe(13) bond length is 2.29 Å. In the ninth Fe site, Fe(9) is bonded in a distorted single-bond geometry to one Ce(2), one Fe(10), and one C(1) atom. The Fe(9)-Fe(10) bond length is 1.47 Å. The Fe(9)-C(1) bond length is 1.37 Å. In the tenth Fe site, Fe(10) is bonded in a 5-coordinate geometry to one Ce(2), one Fe(1), one Fe(9), one Si(1), and one C(1) atom. The Fe(10)-Si(1) bond length is 2.26 Å. The Fe(10)-C(1) bond length is 1.89 Å. In the eleventh Fe site, Fe(11) is bonded in a 2-coordinate geometry to one Fe(12), one Fe(15), and one Fe(6) atom. The Fe(11)-Fe(12) bond length is 2.49 Å. The Fe(11)-Fe(15) bond length is 1.66 Å. In the twelfth Fe site, Fe(12) is bonded in a 8-coordinate geometry to one Ce(2), one Fe(1), one Fe(11), one Fe(16), one Fe(19), one Fe(20), one Fe(5), and one Fe(8) atom. The Fe(12)-Fe(16) bond length is 2.88 Å. The Fe(12)-Fe(19) bond length is 2.13 Å. The Fe(12)-Fe(20) bond length is 2.95 Å. In the thirteenth Fe site, Fe(13) is bonded in a 7-coordinate geometry to one Fe(14), one Fe(20), one Fe(4), one Fe(5), one Fe(6), one Fe(8), and one Si(2) atom. The Fe(13)-Fe(14) bond length is 2.04 Å. The Fe(13)-Fe(20) bond length is 2.32 Å. The Fe(13)-Si(2) bond length is 2.26 Å. In the fourteenth Fe site, Fe(14) is bonded in a 1-coordinate geometry to one Fe(13), one Fe(5), one Si(1), and one Si(2) atom. The Fe(14)-Si(1) bond length is 1.66 Å. The Fe(14)-Si(2) bond length is 2.26 Å. In the fifteenth Fe site, Fe(15) is bonded in a 1-coordinate geometry to one Ce(2), one Fe(11), one Fe(6), and one Si(2) atom. The Fe(15)-Si(2) bond length is 2.64 Å. In the sixteenth Fe site, Fe(16) is bonded in a 2-coordinate geometry to one Ce(2), one Fe(12), one Fe(5), and one Si(2) atom. The Fe(16)-Si(2) bond length is 2.12 Å. In the seventeenth Fe site, Fe(17) is bonded in a 4-coordinate geometry to one Ce(1), one Fe(18), one Fe(2), and one C(1) atom. The Fe(17)-Fe(18) bond length is 1.47 Å. The Fe(17)-C(1) bond length is 1.99 Å. In the eighteenth Fe site, Fe(18) is bonded in a 4-coordinate geometry to one Ce(1), one Fe(17), one Fe(2), and one C(1) atom. The Fe(18)-C(1) bond length is 2.11 Å. In the nineteenth Fe site, Fe(19) is bonded in a single-bond geometry to one Fe(12) and one C(1) atom. The Fe(19)-C(1) bond length is 1.17 Å. In the twentieth Fe site, Fe(20) is bonded in a distorted single-bond geometry to one Fe(12), one Fe(13), and one Fe(4) atom. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 3-coordinate geometry to one Fe(10), one Fe(14), one Fe(3), and one Fe(6) atom. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to one Ce(2), one Fe(13), one Fe(14), one Fe(15), one Fe(16), one Fe(2), and one Fe(5) atom. C(1) is bonded in a distorted bent 120 degrees geometry to one Ce(1), one Fe(10), one Fe(17), one Fe(18), one Fe(19), and one Fe(9) atom.