data_global
_amcsd_formula_title 'Ce K3 P2 S8'
loop_
_publ_author_name
'Gauthier G'
'Jobic S'
'Brec R'
'Rouxel J'
_journal_name_full 'Inorganic Chemistry'
_journal_volume 37 
_journal_year 1998
_journal_page_first 2332
_journal_page_last 2333
_publ_section_title
;
 K3 Ce P2 S8: a new cerium thiophosphate with one-dimensional anionic chains
 _cod_database_code 1008883
;
_database_code_amcsd 0016750
_chemical_formula_sum 'Ce P2 S8 K3'
_cell_length_a 9.121
_cell_length_b 17.02399
_cell_length_c 9.491
_cell_angle_alpha 90
_cell_angle_beta 90.25
_cell_angle_gamma 90
_cell_volume 1473.709
_exptl_crystal_density_diffrn      2.596
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ce1   0.77264   0.01341   0.02895
P1   0.52290   0.09910   0.77730
P2   0.00720   0.10270   0.24640
S1   0.94990   0.01540   0.74510
S2   0.12660   0.17400   0.36780
S3   0.46140   0.02010   0.18270
S4   0.66250   0.15740   0.90840
S5   0.79000   0.11790   0.27910
S6   0.03820   0.12540   0.03610
S7   0.56580   0.12640   0.57620
S8   0.31350   0.12970   0.82480
K1   0.27090   0.02770   0.51440
K2   0.88110   0.20420   0.62530
K3   0.38630   0.21180   0.13400
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ce1 0.01420 0.01370 0.01750 -0.00020 0.00490 0.00010
P1 0.01310 0.01540 0.01930 0.00130 0.00730 0.00130
P2 0.01730 0.01700 0.01740 -0.00120 0.00530 -0.00330
S1 0.03120 0.01740 0.02740 -0.00080 0.00360 -0.00020
S2 0.03300 0.02800 0.03600 -0.00910 0.00040 -0.01210
S3 0.01910 0.01460 0.02480 -0.00090 0.00320 -0.00080
S4 0.02960 0.01500 0.02900 -0.00230 -0.00270 -0.00060
S5 0.01770 0.03300 0.02420 0.00340 0.00950 -0.00410
S6 0.02500 0.02300 0.02100 0.00600 0.01050 0.00280
S7 0.03000 0.03200 0.01750 0.00270 0.00880 0.00590
S8 0.01880 0.02300 0.03900 0.00500 0.01580 0.00990
K1 0.03360 0.03000 0.02850 -0.00110 -0.00500 0.00130
K2 0.04800 0.03200 0.07500 -0.01140 0.02800 -0.00600
K3 0.08800 0.03500 0.07900 -0.02500 0.05100 -0.02500