The material structure described by CeBS3 crystallizes in the orthorhombic Pna2_1 space group. Ce(1) is bonded in a 9-coordinate geometry to three equivalent S(1), three equivalent S(2), and three equivalent S(3) atoms. B(1) is bonded in a trigonal planar geometry to one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to three equivalent Ce(1) and one B(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Ce(1) and one B(1) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to three equivalent Ce(1) and one B(1) atom. is represented by the CIF card [CIF]
data_CeBS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.010
_cell_length_b   7.696
_cell_length_c   8.976
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   415.118
_cell_formula_units_Z   4
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  0.926  0.385  0.256  1.0
  Ce  Ce1  1  0.074  0.615  0.756  1.0
  Ce  Ce2  1  0.426  0.115  0.756  1.0
  Ce  Ce3  1  0.574  0.885  0.256  1.0
  B  B4  1  0.095  0.852  0.427  1.0
  B  B5  1  0.905  0.148  0.927  1.0
  B  B6  1  0.595  0.648  0.927  1.0
  B  B7  1  0.405  0.352  0.427  1.0
  S  S8  1  0.594  0.503  0.769  1.0
  S  S9  1  0.406  0.497  0.269  1.0
  S  S10  1  0.094  0.997  0.269  1.0
  S  S11  1  0.906  0.003  0.769  1.0
  S  S12  1  0.836  0.672  0.049  1.0
  S  S13  1  0.164  0.328  0.549  1.0
  S  S14  1  0.336  0.828  0.549  1.0
  S  S15  1  0.664  0.172  0.049  1.0
  S  S16  1  0.366  0.798  0.958  1.0
  S  S17  1  0.634  0.202  0.458  1.0
  S  S18  1  0.866  0.702  0.458  1.0
  S  S19  1  0.134  0.298  0.958  1.0
[/CIF]
.
The material structure described by CeBS3 crystallizes in the orthorhombic Pna2_1 space group. Ce(1) is bonded in a 9-coordinate geometry to three equivalent S(1), three equivalent S(2), and three equivalent S(3) atoms. B(1) is bonded in a trigonal planar geometry to one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to three equivalent Ce(1) and one B(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Ce(1) and one B(1) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to three equivalent Ce(1) and one B(1) atom. is represented by the CIF card [CIF]
data_CeBS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.010
_cell_length_b   7.696
_cell_length_c   8.976
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   415.118
_cell_formula_units_Z   4
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  0.926  0.385  0.256  1.0
  Ce  Ce1  1  0.074  0.615  0.756  1.0
  Ce  Ce2  1  0.426  0.115  0.756  1.0
  Ce  Ce3  1  0.574  0.885  0.256  1.0
  B  B4  1  0.095  0.852  0.427  1.0
  B  B5  1  0.905  0.148  0.927  1.0
  B  B6  1  0.595  0.648  0.927  1.0
  B  B7  1  0.405  0.352  0.427  1.0
  S  S8  1  0.594  0.503  0.769  1.0
  S  S9  1  0.406  0.497  0.269  1.0
  S  S10  1  0.094  0.997  0.269  1.0
  S  S11  1  0.906  0.003  0.769  1.0
  S  S12  1  0.836  0.672  0.049  1.0
  S  S13  1  0.164  0.328  0.549  1.0
  S  S14  1  0.336  0.828  0.549  1.0
  S  S15  1  0.664  0.172  0.049  1.0
  S  S16  1  0.366  0.798  0.958  1.0
  S  S17  1  0.634  0.202  0.458  1.0
  S  S18  1  0.866  0.702  0.458  1.0
  S  S19  1  0.134  0.298  0.958  1.0
[/CIF]
.