The structure described by TbPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. In the second Tb site, Tb(2) is bonded to four equivalent S(1) and four equivalent S(2) atoms to form distorted TbS8 hexagonal bipyramids that share edges with four equivalent P(1)S4 tetrahedra. P(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form PS4 tetrahedra that share edges with two equivalent Tb(2)S8 hexagonal bipyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Tb(1), one Tb(2), and one P(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Tb(1), one Tb(2), and one P(1) atom. is represented by the CIF file [CIF]
data_TbPS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.201
_cell_length_b   12.201
_cell_length_c   12.201
_cell_angle_alpha   127.785
_cell_angle_beta   127.785
_cell_angle_gamma   76.973
_symmetry_Int_Tables_number   1
_cell_volume   1101.362
_cell_formula_units_Z   8
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  0.500  0.500  0.000  1.0
  Tb  Tb1  1  0.250  0.750  0.500  1.0
  Tb  Tb2  1  0.750  0.250  0.500  1.0
  Tb  Tb3  1  1.000  1.000  1.000  1.0
  Tb  Tb4  1  0.250  0.250  1.000  1.0
  Tb  Tb5  1  1.000  0.500  0.500  1.0
  Tb  Tb6  1  0.500  1.000  0.500  1.0
  Tb  Tb7  1  0.750  0.750  1.000  1.0
  P  P8  1  0.625  0.913  0.788  1.0
  P  P9  1  0.625  0.413  0.288  1.0
  P  P10  1  0.163  0.375  0.288  1.0
  P  P11  1  0.087  0.875  0.712  1.0
  P  P12  1  0.125  0.337  0.712  1.0
  P  P13  1  0.125  0.837  0.212  1.0
  P  P14  1  0.587  0.875  0.212  1.0
  P  P15  1  0.663  0.375  0.788  1.0
  S  S16  1  0.985  0.710  0.452  1.0
  S  S17  1  0.259  0.533  0.548  1.0
  S  S18  1  0.283  0.235  0.775  1.0
  S  S19  1  0.460  0.509  0.225  1.0
  S  S20  1  0.991  0.040  0.775  1.0
  S  S21  1  0.265  0.217  0.225  1.0
  S  S22  1  0.790  0.515  0.548  1.0
  S  S23  1  0.967  0.241  0.452  1.0
  S  S24  1  0.780  0.968  0.320  1.0
  S  S25  1  0.718  0.898  0.688  1.0
  S  S26  1  0.210  0.030  0.312  1.0
  S  S27  1  0.470  0.290  0.688  1.0
  S  S28  1  0.602  0.782  0.312  1.0
  S  S29  1  0.040  0.852  0.320  1.0
  S  S30  1  0.532  0.720  0.680  1.0
  S  S31  1  0.648  0.460  0.680  1.0
  S  S32  1  0.970  0.282  0.180  1.0
  S  S33  1  0.032  0.352  0.812  1.0
  S  S34  1  0.540  0.220  0.188  1.0
  S  S35  1  0.280  0.960  0.812  1.0
  S  S36  1  0.148  0.468  0.188  1.0
  S  S37  1  0.710  0.398  0.180  1.0
  S  S38  1  0.218  0.530  0.820  1.0
  S  S39  1  0.102  0.790  0.820  1.0
  S  S40  1  0.491  0.717  0.952  1.0
  S  S41  1  0.467  0.015  0.725  1.0
  S  S42  1  0.290  0.741  0.275  1.0
  S  S43  1  0.759  0.210  0.725  1.0
  S  S44  1  0.485  0.033  0.275  1.0
  S  S45  1  0.960  0.735  0.952  1.0
  S  S46  1  0.783  0.009  0.048  1.0
  S  S47  1  0.765  0.540  0.048  1.0
[/CIF]
.
The structure described by TbPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. In the second Tb site, Tb(2) is bonded to four equivalent S(1) and four equivalent S(2) atoms to form distorted TbS8 hexagonal bipyramids that share edges with four equivalent P(1)S4 tetrahedra. P(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form PS4 tetrahedra that share edges with two equivalent Tb(2)S8 hexagonal bipyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Tb(1), one Tb(2), and one P(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Tb(1), one Tb(2), and one P(1) atom. is represented by the CIF file [CIF]
data_TbPS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.201
_cell_length_b   12.201
_cell_length_c   12.201
_cell_angle_alpha   127.785
_cell_angle_beta   127.785
_cell_angle_gamma   76.973
_symmetry_Int_Tables_number   1
_cell_volume   1101.362
_cell_formula_units_Z   8
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  0.500  0.500  0.000  1.0
  Tb  Tb1  1  0.250  0.750  0.500  1.0
  Tb  Tb2  1  0.750  0.250  0.500  1.0
  Tb  Tb3  1  1.000  1.000  1.000  1.0
  Tb  Tb4  1  0.250  0.250  1.000  1.0
  Tb  Tb5  1  1.000  0.500  0.500  1.0
  Tb  Tb6  1  0.500  1.000  0.500  1.0
  Tb  Tb7  1  0.750  0.750  1.000  1.0
  P  P8  1  0.625  0.913  0.788  1.0
  P  P9  1  0.625  0.413  0.288  1.0
  P  P10  1  0.163  0.375  0.288  1.0
  P  P11  1  0.087  0.875  0.712  1.0
  P  P12  1  0.125  0.337  0.712  1.0
  P  P13  1  0.125  0.837  0.212  1.0
  P  P14  1  0.587  0.875  0.212  1.0
  P  P15  1  0.663  0.375  0.788  1.0
  S  S16  1  0.985  0.710  0.452  1.0
  S  S17  1  0.259  0.533  0.548  1.0
  S  S18  1  0.283  0.235  0.775  1.0
  S  S19  1  0.460  0.509  0.225  1.0
  S  S20  1  0.991  0.040  0.775  1.0
  S  S21  1  0.265  0.217  0.225  1.0
  S  S22  1  0.790  0.515  0.548  1.0
  S  S23  1  0.967  0.241  0.452  1.0
  S  S24  1  0.780  0.968  0.320  1.0
  S  S25  1  0.718  0.898  0.688  1.0
  S  S26  1  0.210  0.030  0.312  1.0
  S  S27  1  0.470  0.290  0.688  1.0
  S  S28  1  0.602  0.782  0.312  1.0
  S  S29  1  0.040  0.852  0.320  1.0
  S  S30  1  0.532  0.720  0.680  1.0
  S  S31  1  0.648  0.460  0.680  1.0
  S  S32  1  0.970  0.282  0.180  1.0
  S  S33  1  0.032  0.352  0.812  1.0
  S  S34  1  0.540  0.220  0.188  1.0
  S  S35  1  0.280  0.960  0.812  1.0
  S  S36  1  0.148  0.468  0.188  1.0
  S  S37  1  0.710  0.398  0.180  1.0
  S  S38  1  0.218  0.530  0.820  1.0
  S  S39  1  0.102  0.790  0.820  1.0
  S  S40  1  0.491  0.717  0.952  1.0
  S  S41  1  0.467  0.015  0.725  1.0
  S  S42  1  0.290  0.741  0.275  1.0
  S  S43  1  0.759  0.210  0.725  1.0
  S  S44  1  0.485  0.033  0.275  1.0
  S  S45  1  0.960  0.735  0.952  1.0
  S  S46  1  0.783  0.009  0.048  1.0
  S  S47  1  0.765  0.540  0.048  1.0
[/CIF]
.