The crystal structure described by NaCe3GeS7 crystallizes in the hexagonal P6_3 space group. Na(1) is bonded to six equivalent S(2) atoms to form face-sharing NaS6 octahedra. Ce(1) is bonded in a 8-coordinate geometry to one S(1), three equivalent S(3), and four equivalent S(2) atoms. Ge(1) is bonded in a tetrahedral geometry to one S(1) and three equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ce(1) and one Ge(1) atom to form corner-sharing SCe3Ge tetrahedra. In the second S site, S(2) is bonded to two equivalent Na(1) and four equivalent Ce(1) atoms to form distorted SNa2Ce4 pentagonal pyramids that share corners with four equivalent S(2)Na2Ce4 pentagonal pyramids, corners with four equivalent S(1)Ce3Ge tetrahedra, and faces with six equivalent S(2)Na2Ce4 pentagonal pyramids. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ce(1) and one Ge(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCe3GeS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.285
_cell_length_b   10.285
_cell_length_c   5.864
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   537.203
_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
  Na  Na0  1  0.000  0.000  0.019  1.0
  Na  Na1  1  0.000  0.000  0.519  1.0
  Ce  Ce2  1  0.640  0.872  0.749  1.0
  Ce  Ce3  1  0.128  0.767  0.749  1.0
  Ce  Ce4  1  0.233  0.360  0.749  1.0
  Ce  Ce5  1  0.360  0.128  0.249  1.0
  Ce  Ce6  1  0.872  0.233  0.249  1.0
  Ce  Ce7  1  0.767  0.640  0.249  1.0
  Ge  Ge8  1  0.333  0.667  0.166  1.0
  Ge  Ge9  1  0.667  0.333  0.666  1.0
  S  S10  1  0.333  0.667  0.544  1.0
  S  S11  1  0.667  0.333  0.044  1.0
  S  S12  1  0.908  0.167  0.772  1.0
  S  S13  1  0.833  0.742  0.772  1.0
  S  S14  1  0.258  0.092  0.772  1.0
  S  S15  1  0.092  0.833  0.272  1.0
  S  S16  1  0.167  0.258  0.272  1.0
  S  S17  1  0.742  0.908  0.272  1.0
  S  S18  1  0.106  0.520  0.010  1.0
  S  S19  1  0.480  0.586  0.010  1.0
  S  S20  1  0.414  0.894  0.010  1.0
  S  S21  1  0.894  0.480  0.510  1.0
  S  S22  1  0.520  0.414  0.510  1.0
  S  S23  1  0.586  0.106  0.510  1.0
[/CIF]
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The crystal structure described by NaCe3GeS7 crystallizes in the hexagonal P6_3 space group. Na(1) is bonded to six equivalent S(2) atoms to form face-sharing NaS6 octahedra. Ce(1) is bonded in a 8-coordinate geometry to one S(1), three equivalent S(3), and four equivalent S(2) atoms. Ge(1) is bonded in a tetrahedral geometry to one S(1) and three equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ce(1) and one Ge(1) atom to form corner-sharing SCe3Ge tetrahedra. In the second S site, S(2) is bonded to two equivalent Na(1) and four equivalent Ce(1) atoms to form distorted SNa2Ce4 pentagonal pyramids that share corners with four equivalent S(2)Na2Ce4 pentagonal pyramids, corners with four equivalent S(1)Ce3Ge tetrahedra, and faces with six equivalent S(2)Na2Ce4 pentagonal pyramids. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ce(1) and one Ge(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCe3GeS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.285
_cell_length_b   10.285
_cell_length_c   5.864
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   537.203
_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
  Na  Na0  1  0.000  0.000  0.019  1.0
  Na  Na1  1  0.000  0.000  0.519  1.0
  Ce  Ce2  1  0.640  0.872  0.749  1.0
  Ce  Ce3  1  0.128  0.767  0.749  1.0
  Ce  Ce4  1  0.233  0.360  0.749  1.0
  Ce  Ce5  1  0.360  0.128  0.249  1.0
  Ce  Ce6  1  0.872  0.233  0.249  1.0
  Ce  Ce7  1  0.767  0.640  0.249  1.0
  Ge  Ge8  1  0.333  0.667  0.166  1.0
  Ge  Ge9  1  0.667  0.333  0.666  1.0
  S  S10  1  0.333  0.667  0.544  1.0
  S  S11  1  0.667  0.333  0.044  1.0
  S  S12  1  0.908  0.167  0.772  1.0
  S  S13  1  0.833  0.742  0.772  1.0
  S  S14  1  0.258  0.092  0.772  1.0
  S  S15  1  0.092  0.833  0.272  1.0
  S  S16  1  0.167  0.258  0.272  1.0
  S  S17  1  0.742  0.908  0.272  1.0
  S  S18  1  0.106  0.520  0.010  1.0
  S  S19  1  0.480  0.586  0.010  1.0
  S  S20  1  0.414  0.894  0.010  1.0
  S  S21  1  0.894  0.480  0.510  1.0
  S  S22  1  0.520  0.414  0.510  1.0
  S  S23  1  0.586  0.106  0.510  1.0
[/CIF]
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