The material structure described by Tb6Ge3Se14 crystallizes in the trigonal P3 space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 7-coordinate geometry to one Se(1), one Se(4), two equivalent Se(3), two equivalent Se(5), and two equivalent Se(6) atoms. In the second Tb site, Tb(2) is bonded in a 7-coordinate geometry to one Se(2), one Se(3), two equivalent Se(4), two equivalent Se(5), and two equivalent Se(6) atoms. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a tetrahedral geometry to one Se(1) and three equivalent Se(3) atoms. In the second Ge site, Ge(2) is bonded in a tetrahedral geometry to one Se(2) and three equivalent Se(4) atoms. In the third Ge site, Ge(3) is bonded in an octahedral geometry to three equivalent Se(5) and three equivalent Se(6) atoms. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a tetrahedral geometry to three equivalent Tb(1) and one Ge(1) atom. In the second Se site, Se(2) is bonded in a tetrahedral geometry to three equivalent Tb(2) and one Ge(2) atom. In the third Se site, Se(3) is bonded in a distorted rectangular see-saw-like geometry to one Tb(2), two equivalent Tb(1), and one Ge(1) atom. In the fourth Se site, Se(4) is bonded in a distorted rectangular see-saw-like geometry to one Tb(1), two equivalent Tb(2), and one Ge(2) atom. In the fifth Se site, Se(5) is bonded in a 5-coordinate geometry to two equivalent Tb(1), two equivalent Tb(2), and one Ge(3) atom. In the sixth Se site, Se(6) is bonded in a 5-coordinate geometry to two equivalent Tb(1), two equivalent Tb(2), and one Ge(3) atom. is represented by the CIF card [CIF]
data_Tb6Ge3Se14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.249
_cell_length_b   10.249
_cell_length_c   6.239
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   567.556
_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
  Tb  Tb0  1  0.307  0.115  0.744  1.0
  Tb  Tb1  1  0.808  0.693  0.744  1.0
  Tb  Tb2  1  0.885  0.192  0.744  1.0
  Tb  Tb3  1  0.029  0.552  0.233  1.0
  Tb  Tb4  1  0.523  0.971  0.233  1.0
  Tb  Tb5  1  0.448  0.477  0.233  1.0
  Ge  Ge6  1  1.000  0.000  0.165  1.0
  Ge  Ge7  1  0.333  0.667  0.655  1.0
  Ge  Ge8  1  0.667  0.333  0.534  1.0
  Se  Se9  1  0.000  1.000  0.541  1.0
  Se  Se10  1  0.333  0.667  0.033  1.0
  Se  Se11  1  0.147  0.240  0.002  1.0
  Se  Se12  1  0.093  0.853  0.002  1.0
  Se  Se13  1  0.760  0.907  0.002  1.0
  Se  Se14  1  0.187  0.427  0.494  1.0
  Se  Se15  1  0.240  0.813  0.494  1.0
  Se  Se16  1  0.573  0.760  0.494  1.0
  Se  Se17  1  0.411  0.183  0.305  1.0
  Se  Se18  1  0.773  0.589  0.305  1.0
  Se  Se19  1  0.817  0.227  0.305  1.0
  Se  Se20  1  0.928  0.489  0.800  1.0
  Se  Se21  1  0.561  0.072  0.800  1.0
  Se  Se22  1  0.511  0.439  0.800  1.0
[/CIF]
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The material structure described by Tb6Ge3Se14 crystallizes in the trigonal P3 space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 7-coordinate geometry to one Se(1), one Se(4), two equivalent Se(3), two equivalent Se(5), and two equivalent Se(6) atoms. In the second Tb site, Tb(2) is bonded in a 7-coordinate geometry to one Se(2), one Se(3), two equivalent Se(4), two equivalent Se(5), and two equivalent Se(6) atoms. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a tetrahedral geometry to one Se(1) and three equivalent Se(3) atoms. In the second Ge site, Ge(2) is bonded in a tetrahedral geometry to one Se(2) and three equivalent Se(4) atoms. In the third Ge site, Ge(3) is bonded in an octahedral geometry to three equivalent Se(5) and three equivalent Se(6) atoms. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a tetrahedral geometry to three equivalent Tb(1) and one Ge(1) atom. In the second Se site, Se(2) is bonded in a tetrahedral geometry to three equivalent Tb(2) and one Ge(2) atom. In the third Se site, Se(3) is bonded in a distorted rectangular see-saw-like geometry to one Tb(2), two equivalent Tb(1), and one Ge(1) atom. In the fourth Se site, Se(4) is bonded in a distorted rectangular see-saw-like geometry to one Tb(1), two equivalent Tb(2), and one Ge(2) atom. In the fifth Se site, Se(5) is bonded in a 5-coordinate geometry to two equivalent Tb(1), two equivalent Tb(2), and one Ge(3) atom. In the sixth Se site, Se(6) is bonded in a 5-coordinate geometry to two equivalent Tb(1), two equivalent Tb(2), and one Ge(3) atom. is represented by the CIF card [CIF]
data_Tb6Ge3Se14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.249
_cell_length_b   10.249
_cell_length_c   6.239
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   567.556
_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
  Tb  Tb0  1  0.307  0.115  0.744  1.0
  Tb  Tb1  1  0.808  0.693  0.744  1.0
  Tb  Tb2  1  0.885  0.192  0.744  1.0
  Tb  Tb3  1  0.029  0.552  0.233  1.0
  Tb  Tb4  1  0.523  0.971  0.233  1.0
  Tb  Tb5  1  0.448  0.477  0.233  1.0
  Ge  Ge6  1  1.000  0.000  0.165  1.0
  Ge  Ge7  1  0.333  0.667  0.655  1.0
  Ge  Ge8  1  0.667  0.333  0.534  1.0
  Se  Se9  1  0.000  1.000  0.541  1.0
  Se  Se10  1  0.333  0.667  0.033  1.0
  Se  Se11  1  0.147  0.240  0.002  1.0
  Se  Se12  1  0.093  0.853  0.002  1.0
  Se  Se13  1  0.760  0.907  0.002  1.0
  Se  Se14  1  0.187  0.427  0.494  1.0
  Se  Se15  1  0.240  0.813  0.494  1.0
  Se  Se16  1  0.573  0.760  0.494  1.0
  Se  Se17  1  0.411  0.183  0.305  1.0
  Se  Se18  1  0.773  0.589  0.305  1.0
  Se  Se19  1  0.817  0.227  0.305  1.0
  Se  Se20  1  0.928  0.489  0.800  1.0
  Se  Se21  1  0.561  0.072  0.800  1.0
  Se  Se22  1  0.511  0.439  0.800  1.0
[/CIF]
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