#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008883.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008883
_chemical_name_systematic          'Tripotassium cerium octathiodiosphate(V)'
_chemical_formula_structural       'K3 Ce (P2 S8)'
_chemical_formula_sum              'Ce K3 P2 S8'
_publ_section_title
;
K3 Ce P2 S8: a new cerium thiophosphate with one-dimensional anionic
chains
;
loop_
_publ_author_name
  'Gauthier, G'
  'Jobic, S'
  'Brec, R'
  'Rouxel, J'
_journal_name_full                 'Inorganic Chemistry'
_journal_coden_ASTM                INOCAJ
_journal_volume                    37
_journal_year                      1998
_journal_page_first                2332
_journal_page_last                 2333
_cell_length_a                     9.121(1)
_cell_length_b                     17.02399(100)
_cell_length_c                     9.491(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90.25(1)
_cell_angle_gamma                  90
_cell_volume                       1473.7
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ce3+   3.000
  P5+    5.000
  S2-   -2.000
  K1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ce1   Ce3+   4 e 0.77264(4) 0.01341(2) 0.02895(4) 1.  0 d
  P1    P5+    4 e 0.5229(2) 0.0991(1) 0.7773(2) 1.  0 d
  P2    P5+    4 e 0.0072(2) 0.1027(1) 0.2464(2) 1.  0 d
  S1    S2-    4 e 0.9499(2) 0.0154(1) 0.7451(2) 1.  0 d
  S2    S2-    4 e 0.1266(2) 0.1740(1) 0.3678(2) 1.  0 d
  S3    S2-    4 e 0.4614(2) 0.0201(1) 0.1827(2) 1.  0 d
  S4    S2-    4 e 0.6625(2) 0.1574(1) 0.9084(2) 1.  0 d
  S5    S2-    4 e 0.7900(2) 0.1179(1) 0.2791(2) 1.  0 d
  S6    S2-    4 e 0.0382(2) 0.1254(1) 0.0361(2) 1.  0 d
  S7    S2-    4 e 0.5658(2) 0.1264(1) 0.5762(2) 1.  0 d
  S8    S2-    4 e 0.3135(2) 0.1297(1) 0.8248(2) 1.  0 d
  K1    K1+    4 e 0.2709(2) 0.0277(1) 0.5144(2) 1.  0 d
  K2    K1+    4 e 0.8811(2) 0.2042(1) 0.6253(3) 1.  0 d
  K3    K1+    4 e 0.3863(3) 0.2118(1) 0.1340(3) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ce1   0.0142(2) -0.0002(2) 0.0049(1) 0.0137(2) 0.0001(2) 0.0175(2)
  P1    0.0131(8) 0.0013(7) 0.0073(7) 0.0154(9) 0.0013(8) 0.0193(9)
  P2    0.0173(9) -0.0012(7) 0.0053(7) 0.017(1) -0.0033(7) 0.0174(9)
  S1    0.0312(9) -0.0008(8) 0.0036(7) 0.0174(9) -0.0002(9) 0.0274(9)
  S2    0.033(1) -0.0091(9) 0.0004(9) 0.028(1) -0.0121(9) 0.036(1)
  S3    0.0191(8) -0.0009(7) 0.0032(7) 0.0146(9) -0.0008(8) 0.0248(9)
  S4    0.0296(9) -0.0023(8) -0.0027(88) 0.0150(9) -0.0006(8) 0.029(1)
  S5    0.0177(8) 0.0034(8) 0.0095(7) 0.033(1) -0.0041(9) 0.0242(9)
  S6    0.025(1) 0.0060(8) 0.0105(7) 0.023(1) 0.0028(8) 0.0210(9)
  S7    0.030(1) 0.0027(8) 0.0088(8) 0.032(1) 0.0059(8) 0.0175(9)
  S8    0.0188(9) 0.0050(7) 0.0158(9) 0.023(1) 0.0099(9) 0.039(1)
  K1    0.0336(8) -0.0011(8) -0.0050(7) 0.030(1) 0.0013(8) 0.0285(9)
  K2    0.048(1) -0.0114(9) 0.028(1) 0.032(1) -0.006(1) 0.075(1)
  K3    0.088(2) -0.025(1) 0.051(2) 0.035(1) -0.025(1) 0.079(2)
_refine_ls_R_factor_all            0.03