The material described by Tb7NiI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to one Ni(1), two equivalent I(2), and three equivalent I(1) atoms to form distorted TbNiI5 octahedra that share corners with three equivalent Tb(1)NiI5 octahedra,  an edgeedge with one Tb(2)I6 octahedra, and edges with five equivalent Tb(1)NiI5 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second Tb site, Tb(2) is bonded to six equivalent I(2) atoms to form edge-sharing TbI6 octahedra. Ni(1) is bonded in an octahedral geometry to six equivalent Tb(1) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped geometry to three equivalent Tb(1) atoms. In the second I site, I(2) is bonded in a distorted T-shaped geometry to one Tb(2) and two equivalent Tb(1) atoms. is represented by the CIF card [CIF]
data_Tb7NiI12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.680
_cell_length_b   9.680
_cell_length_c   9.680
_cell_angle_alpha   107.423
_cell_angle_beta   107.423
_cell_angle_gamma   107.423
_symmetry_Int_Tables_number   1
_cell_volume   746.535
_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  0.900  0.969  0.703  1.0
  Tb  Tb1  1  0.703  0.900  0.969  1.0
  Tb  Tb2  1  0.969  0.703  0.900  1.0
  Tb  Tb3  1  0.100  0.031  0.297  1.0
  Tb  Tb4  1  0.297  0.100  0.031  1.0
  Tb  Tb5  1  0.031  0.297  0.100  1.0
  Tb  Tb6  1  0.500  0.500  0.500  1.0
  Ni  Ni7  1  0.000  0.000  0.000  1.0
  I  I8  1  0.925  0.319  0.773  1.0
  I  I9  1  0.773  0.925  0.319  1.0
  I  I10  1  0.319  0.773  0.925  1.0
  I  I11  1  0.075  0.681  0.227  1.0
  I  I12  1  0.227  0.075  0.681  1.0
  I  I13  1  0.681  0.227  0.075  1.0
  I  I14  1  0.529  0.844  0.609  1.0
  I  I15  1  0.609  0.529  0.844  1.0
  I  I16  1  0.844  0.609  0.529  1.0
  I  I17  1  0.471  0.156  0.391  1.0
  I  I18  1  0.391  0.471  0.156  1.0
  I  I19  1  0.156  0.391  0.471  1.0
[/CIF]
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The material described by Tb7NiI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to one Ni(1), two equivalent I(2), and three equivalent I(1) atoms to form distorted TbNiI5 octahedra that share corners with three equivalent Tb(1)NiI5 octahedra,  an edgeedge with one Tb(2)I6 octahedra, and edges with five equivalent Tb(1)NiI5 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second Tb site, Tb(2) is bonded to six equivalent I(2) atoms to form edge-sharing TbI6 octahedra. Ni(1) is bonded in an octahedral geometry to six equivalent Tb(1) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped geometry to three equivalent Tb(1) atoms. In the second I site, I(2) is bonded in a distorted T-shaped geometry to one Tb(2) and two equivalent Tb(1) atoms. is represented by the CIF card [CIF]
data_Tb7NiI12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.680
_cell_length_b   9.680
_cell_length_c   9.680
_cell_angle_alpha   107.423
_cell_angle_beta   107.423
_cell_angle_gamma   107.423
_symmetry_Int_Tables_number   1
_cell_volume   746.535
_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  0.900  0.969  0.703  1.0
  Tb  Tb1  1  0.703  0.900  0.969  1.0
  Tb  Tb2  1  0.969  0.703  0.900  1.0
  Tb  Tb3  1  0.100  0.031  0.297  1.0
  Tb  Tb4  1  0.297  0.100  0.031  1.0
  Tb  Tb5  1  0.031  0.297  0.100  1.0
  Tb  Tb6  1  0.500  0.500  0.500  1.0
  Ni  Ni7  1  0.000  0.000  0.000  1.0
  I  I8  1  0.925  0.319  0.773  1.0
  I  I9  1  0.773  0.925  0.319  1.0
  I  I10  1  0.319  0.773  0.925  1.0
  I  I11  1  0.075  0.681  0.227  1.0
  I  I12  1  0.227  0.075  0.681  1.0
  I  I13  1  0.681  0.227  0.075  1.0
  I  I14  1  0.529  0.844  0.609  1.0
  I  I15  1  0.609  0.529  0.844  1.0
  I  I16  1  0.844  0.609  0.529  1.0
  I  I17  1  0.471  0.156  0.391  1.0
  I  I18  1  0.391  0.471  0.156  1.0
  I  I19  1  0.156  0.391  0.471  1.0
[/CIF]
.