The material described by YbPS4 crystallizes in the monoclinic C2/c space group. There are three inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 7-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one S(5), one S(6), and one S(7) atom. In the second Yb site, Yb(2) is bonded to two equivalent S(3), two equivalent S(5), and two equivalent S(8) atoms to form YbS6 octahedra that share corners with two equivalent P(2)S4 tetrahedra. In the third Yb site, Yb(3) is bonded in a 6-coordinate geometry to two equivalent S(4), two equivalent S(6), and two equivalent S(7) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a trigonal planar geometry to one S(1), one S(3), and one S(7) atom. In the second P site, P(2) is bonded to one S(2), one S(4), one S(5), and one S(6) atom to form PS4 tetrahedra that share  a cornercorner with one Yb(2)S6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a 2-coordinate geometry to one Yb(1) and one P(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Yb(1), one P(2), and one S(8) atom. In the third S site, S(3) is bonded in a distorted trigonal planar geometry to one Yb(1), one Yb(2), and one P(1) atom. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one Yb(1), one Yb(3), and one P(2) atom. In the fifth S site, S(5) is bonded in a distorted T-shaped geometry to one Yb(1), one Yb(2), and one P(2) atom. In the sixth S site, S(6) is bonded in a distorted T-shaped geometry to one Yb(1), one Yb(3), and one P(2) atom. In the seventh S site, S(7) is bonded in a T-shaped geometry to one Yb(1), one Yb(3), and one P(1) atom. In the eighth S site, S(8) is bonded in a distorted water-like geometry to one Yb(2) and one S(2) atom. is represented by the CIF card [CIF]
data_YbPS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.474
_cell_length_b   11.474
_cell_length_c   12.449
_cell_angle_alpha   66.136
_cell_angle_beta   66.136
_cell_angle_gamma   91.931
_symmetry_Int_Tables_number   1
_cell_volume   1332.045
_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
  Yb  Yb0  1  0.137  0.368  0.746  1.0
  Yb  Yb1  1  0.863  0.632  0.254  1.0
  Yb  Yb2  1  0.368  0.137  0.246  1.0
  Yb  Yb3  1  0.632  0.863  0.754  1.0
  Yb  Yb4  1  0.902  0.098  0.250  1.0
  Yb  Yb5  1  0.602  0.398  0.750  1.0
  Yb  Yb6  1  0.098  0.902  0.750  1.0
  Yb  Yb7  1  0.398  0.602  0.250  1.0
  P  P8  1  0.204  0.775  0.068  1.0
  P  P9  1  0.293  0.272  0.497  1.0
  P  P10  1  0.225  0.796  0.432  1.0
  P  P11  1  0.728  0.707  0.003  1.0
  P  P12  1  0.796  0.225  0.932  1.0
  P  P13  1  0.707  0.728  0.503  1.0
  P  P14  1  0.775  0.204  0.568  1.0
  P  P15  1  0.272  0.293  0.997  1.0
  S  S16  1  0.388  0.864  0.976  1.0
  S  S17  1  0.410  0.132  0.484  1.0
  S  S18  1  0.152  0.929  0.485  1.0
  S  S19  1  0.868  0.590  0.016  1.0
  S  S20  1  0.071  0.848  0.015  1.0
  S  S21  1  0.136  0.612  0.524  1.0
  S  S22  1  0.373  0.425  0.508  1.0
  S  S23  1  0.575  0.627  0.992  1.0
  S  S24  1  0.612  0.136  0.024  1.0
  S  S25  1  0.590  0.868  0.516  1.0
  S  S26  1  0.848  0.071  0.515  1.0
  S  S27  1  0.132  0.410  0.984  1.0
  S  S28  1  0.929  0.152  0.985  1.0
  S  S29  1  0.864  0.388  0.476  1.0
  S  S30  1  0.627  0.575  0.492  1.0
  S  S31  1  0.425  0.373  0.008  1.0
  S  S32  1  0.110  0.182  0.654  1.0
  S  S33  1  0.659  0.692  0.188  1.0
  S  S34  1  0.137  0.614  0.234  1.0
  S  S35  1  0.308  0.341  0.312  1.0
  S  S36  1  0.386  0.863  0.266  1.0
  S  S37  1  0.818  0.890  0.846  1.0
  S  S38  1  0.362  0.988  0.670  1.0
  S  S39  1  0.012  0.638  0.830  1.0
  S  S40  1  0.890  0.818  0.346  1.0
  S  S41  1  0.341  0.308  0.812  1.0
  S  S42  1  0.863  0.386  0.766  1.0
  S  S43  1  0.692  0.659  0.688  1.0
  S  S44  1  0.614  0.137  0.734  1.0
  S  S45  1  0.182  0.110  0.154  1.0
  S  S46  1  0.638  0.012  0.330  1.0
  S  S47  1  0.988  0.362  0.170  1.0
[/CIF]
.
The material described by YbPS4 crystallizes in the monoclinic C2/c space group. There are three inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 7-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one S(5), one S(6), and one S(7) atom. In the second Yb site, Yb(2) is bonded to two equivalent S(3), two equivalent S(5), and two equivalent S(8) atoms to form YbS6 octahedra that share corners with two equivalent P(2)S4 tetrahedra. In the third Yb site, Yb(3) is bonded in a 6-coordinate geometry to two equivalent S(4), two equivalent S(6), and two equivalent S(7) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a trigonal planar geometry to one S(1), one S(3), and one S(7) atom. In the second P site, P(2) is bonded to one S(2), one S(4), one S(5), and one S(6) atom to form PS4 tetrahedra that share  a cornercorner with one Yb(2)S6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a 2-coordinate geometry to one Yb(1) and one P(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Yb(1), one P(2), and one S(8) atom. In the third S site, S(3) is bonded in a distorted trigonal planar geometry to one Yb(1), one Yb(2), and one P(1) atom. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one Yb(1), one Yb(3), and one P(2) atom. In the fifth S site, S(5) is bonded in a distorted T-shaped geometry to one Yb(1), one Yb(2), and one P(2) atom. In the sixth S site, S(6) is bonded in a distorted T-shaped geometry to one Yb(1), one Yb(3), and one P(2) atom. In the seventh S site, S(7) is bonded in a T-shaped geometry to one Yb(1), one Yb(3), and one P(1) atom. In the eighth S site, S(8) is bonded in a distorted water-like geometry to one Yb(2) and one S(2) atom. is represented by the CIF card [CIF]
data_YbPS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.474
_cell_length_b   11.474
_cell_length_c   12.449
_cell_angle_alpha   66.136
_cell_angle_beta   66.136
_cell_angle_gamma   91.931
_symmetry_Int_Tables_number   1
_cell_volume   1332.045
_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
  Yb  Yb0  1  0.137  0.368  0.746  1.0
  Yb  Yb1  1  0.863  0.632  0.254  1.0
  Yb  Yb2  1  0.368  0.137  0.246  1.0
  Yb  Yb3  1  0.632  0.863  0.754  1.0
  Yb  Yb4  1  0.902  0.098  0.250  1.0
  Yb  Yb5  1  0.602  0.398  0.750  1.0
  Yb  Yb6  1  0.098  0.902  0.750  1.0
  Yb  Yb7  1  0.398  0.602  0.250  1.0
  P  P8  1  0.204  0.775  0.068  1.0
  P  P9  1  0.293  0.272  0.497  1.0
  P  P10  1  0.225  0.796  0.432  1.0
  P  P11  1  0.728  0.707  0.003  1.0
  P  P12  1  0.796  0.225  0.932  1.0
  P  P13  1  0.707  0.728  0.503  1.0
  P  P14  1  0.775  0.204  0.568  1.0
  P  P15  1  0.272  0.293  0.997  1.0
  S  S16  1  0.388  0.864  0.976  1.0
  S  S17  1  0.410  0.132  0.484  1.0
  S  S18  1  0.152  0.929  0.485  1.0
  S  S19  1  0.868  0.590  0.016  1.0
  S  S20  1  0.071  0.848  0.015  1.0
  S  S21  1  0.136  0.612  0.524  1.0
  S  S22  1  0.373  0.425  0.508  1.0
  S  S23  1  0.575  0.627  0.992  1.0
  S  S24  1  0.612  0.136  0.024  1.0
  S  S25  1  0.590  0.868  0.516  1.0
  S  S26  1  0.848  0.071  0.515  1.0
  S  S27  1  0.132  0.410  0.984  1.0
  S  S28  1  0.929  0.152  0.985  1.0
  S  S29  1  0.864  0.388  0.476  1.0
  S  S30  1  0.627  0.575  0.492  1.0
  S  S31  1  0.425  0.373  0.008  1.0
  S  S32  1  0.110  0.182  0.654  1.0
  S  S33  1  0.659  0.692  0.188  1.0
  S  S34  1  0.137  0.614  0.234  1.0
  S  S35  1  0.308  0.341  0.312  1.0
  S  S36  1  0.386  0.863  0.266  1.0
  S  S37  1  0.818  0.890  0.846  1.0
  S  S38  1  0.362  0.988  0.670  1.0
  S  S39  1  0.012  0.638  0.830  1.0
  S  S40  1  0.890  0.818  0.346  1.0
  S  S41  1  0.341  0.308  0.812  1.0
  S  S42  1  0.863  0.386  0.766  1.0
  S  S43  1  0.692  0.659  0.688  1.0
  S  S44  1  0.614  0.137  0.734  1.0
  S  S45  1  0.182  0.110  0.154  1.0
  S  S46  1  0.638  0.012  0.330  1.0
  S  S47  1  0.988  0.362  0.170  1.0
[/CIF]
.