The material described by CePS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to four equivalent S(1) and four equivalent S(2) atoms to form distorted CeS8 hexagonal bipyramids that share edges with four equivalent P(1)S4 tetrahedra. In the second Ce site, Ce(2) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. 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 Ce(1)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 Ce(1), one Ce(2), and one P(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Ce(1), one Ce(2), and one P(1) atom. is represented by the CIF card [CIF]
data_CePS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.106
_cell_length_b   11.106
_cell_length_c   12.478
_cell_angle_alpha   116.427
_cell_angle_beta   116.427
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1196.068
_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
  Ce  Ce0  1  0.625  0.875  0.250  1.0
  Ce  Ce1  1  0.125  0.375  0.250  1.0
  Ce  Ce2  1  0.625  0.375  0.250  1.0
  Ce  Ce3  1  0.125  0.875  0.250  1.0
  Ce  Ce4  1  0.375  0.625  0.750  1.0
  Ce  Ce5  1  0.875  0.125  0.750  1.0
  Ce  Ce6  1  0.875  0.625  0.750  1.0
  Ce  Ce7  1  0.375  0.125  0.750  1.0
  P  P8  1  0.750  0.786  0.000  1.0
  P  P9  1  0.214  0.750  0.500  1.0
  P  P10  1  0.250  0.714  0.000  1.0
  P  P11  1  0.714  0.750  0.500  1.0
  P  P12  1  0.250  0.214  0.000  1.0
  P  P13  1  0.750  0.286  0.000  1.0
  P  P14  1  0.786  0.250  0.500  1.0
  P  P15  1  0.286  0.250  0.500  1.0
  S  S16  1  0.908  0.386  0.004  1.0
  S  S17  1  0.840  0.771  0.176  1.0
  S  S18  1  0.408  0.617  0.004  1.0
  S  S19  1  0.771  0.336  0.676  1.0
  S  S20  1  0.160  0.229  0.824  1.0
  S  S21  1  0.117  0.908  0.504  1.0
  S  S22  1  0.340  0.405  0.176  1.0
  S  S23  1  0.092  0.614  0.996  1.0
  S  S24  1  0.660  0.595  0.824  1.0
  S  S25  1  0.336  0.905  0.176  1.0
  S  S26  1  0.595  0.164  0.324  1.0
  S  S27  1  0.595  0.886  0.004  1.0
  S  S28  1  0.905  0.883  0.996  1.0
  S  S29  1  0.095  0.160  0.324  1.0
  S  S30  1  0.883  0.092  0.496  1.0
  S  S31  1  0.383  0.405  0.496  1.0
  S  S32  1  0.405  0.836  0.676  1.0
  S  S33  1  0.114  0.592  0.496  1.0
  S  S34  1  0.664  0.095  0.824  1.0
  S  S35  1  0.729  0.660  0.324  1.0
  S  S36  1  0.886  0.408  0.504  1.0
  S  S37  1  0.836  0.271  0.176  1.0
  S  S38  1  0.592  0.383  0.996  1.0
  S  S39  1  0.229  0.664  0.324  1.0
  S  S40  1  0.386  0.095  0.504  1.0
  S  S41  1  0.614  0.905  0.496  1.0
  S  S42  1  0.405  0.114  0.996  1.0
  S  S43  1  0.271  0.340  0.676  1.0
  S  S44  1  0.164  0.729  0.824  1.0
  S  S45  1  0.617  0.595  0.504  1.0
  S  S46  1  0.095  0.117  0.004  1.0
  S  S47  1  0.905  0.840  0.676  1.0
[/CIF]
.
The material described by CePS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to four equivalent S(1) and four equivalent S(2) atoms to form distorted CeS8 hexagonal bipyramids that share edges with four equivalent P(1)S4 tetrahedra. In the second Ce site, Ce(2) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. 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 Ce(1)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 Ce(1), one Ce(2), and one P(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Ce(1), one Ce(2), and one P(1) atom. is represented by the CIF card [CIF]
data_CePS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.106
_cell_length_b   11.106
_cell_length_c   12.478
_cell_angle_alpha   116.427
_cell_angle_beta   116.427
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1196.068
_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
  Ce  Ce0  1  0.625  0.875  0.250  1.0
  Ce  Ce1  1  0.125  0.375  0.250  1.0
  Ce  Ce2  1  0.625  0.375  0.250  1.0
  Ce  Ce3  1  0.125  0.875  0.250  1.0
  Ce  Ce4  1  0.375  0.625  0.750  1.0
  Ce  Ce5  1  0.875  0.125  0.750  1.0
  Ce  Ce6  1  0.875  0.625  0.750  1.0
  Ce  Ce7  1  0.375  0.125  0.750  1.0
  P  P8  1  0.750  0.786  0.000  1.0
  P  P9  1  0.214  0.750  0.500  1.0
  P  P10  1  0.250  0.714  0.000  1.0
  P  P11  1  0.714  0.750  0.500  1.0
  P  P12  1  0.250  0.214  0.000  1.0
  P  P13  1  0.750  0.286  0.000  1.0
  P  P14  1  0.786  0.250  0.500  1.0
  P  P15  1  0.286  0.250  0.500  1.0
  S  S16  1  0.908  0.386  0.004  1.0
  S  S17  1  0.840  0.771  0.176  1.0
  S  S18  1  0.408  0.617  0.004  1.0
  S  S19  1  0.771  0.336  0.676  1.0
  S  S20  1  0.160  0.229  0.824  1.0
  S  S21  1  0.117  0.908  0.504  1.0
  S  S22  1  0.340  0.405  0.176  1.0
  S  S23  1  0.092  0.614  0.996  1.0
  S  S24  1  0.660  0.595  0.824  1.0
  S  S25  1  0.336  0.905  0.176  1.0
  S  S26  1  0.595  0.164  0.324  1.0
  S  S27  1  0.595  0.886  0.004  1.0
  S  S28  1  0.905  0.883  0.996  1.0
  S  S29  1  0.095  0.160  0.324  1.0
  S  S30  1  0.883  0.092  0.496  1.0
  S  S31  1  0.383  0.405  0.496  1.0
  S  S32  1  0.405  0.836  0.676  1.0
  S  S33  1  0.114  0.592  0.496  1.0
  S  S34  1  0.664  0.095  0.824  1.0
  S  S35  1  0.729  0.660  0.324  1.0
  S  S36  1  0.886  0.408  0.504  1.0
  S  S37  1  0.836  0.271  0.176  1.0
  S  S38  1  0.592  0.383  0.996  1.0
  S  S39  1  0.229  0.664  0.324  1.0
  S  S40  1  0.386  0.095  0.504  1.0
  S  S41  1  0.614  0.905  0.496  1.0
  S  S42  1  0.405  0.114  0.996  1.0
  S  S43  1  0.271  0.340  0.676  1.0
  S  S44  1  0.164  0.729  0.824  1.0
  S  S45  1  0.617  0.595  0.504  1.0
  S  S46  1  0.095  0.117  0.004  1.0
  S  S47  1  0.905  0.840  0.676  1.0
[/CIF]
.