#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000281.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_1000281
_chemical_name_systematic          'Caesium tecto-phosphatodiantimonate'
_chemical_formula_structural       'Cs (P Sb2 O8)'
_chemical_formula_sum              'Cs O8 P Sb2'
_publ_section_title
;
Preparation and crystal structure of CsSb~2~PO~8~
;
loop_
_publ_author_name
  'Crosnier, M P'
  'Guyomard, D'
  'Verbaere, A'
  'Piffard, Y'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    26
_journal_year                      1989
_journal_page_first                529
_journal_page_last                 538
_cell_length_a                     18.165(4)
_cell_length_b                     7.154(2)
_cell_length_c                     13.677(4)
_cell_angle_alpha                  90
_cell_angle_beta                   120.42(1)
_cell_angle_gamma                  90
_cell_volume                       1532.7
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,-y,-z'
  '-x,y,-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cs1+   1.000
  Sb5+   5.000
  P5+    5.000
  O2-   -2.000
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
  Cs1   Cs1+   4 i 0.13606(3) 0. 0.41426(4) 1.  0 d
  Cs2   Cs1+   4 i 0.88973(4) 0. 0.07220(5) 1.  0 d
  Sb1   Sb5+   8 j 0.29432(2) 0.24897(4) 0.26932(2) 1.  0 d
  Sb2   Sb5+   4 i 0.54917(2) 0. 0.76370(3) 1.  0 d
  Sb3   Sb5+   4 i 0.62668(2) 0. 0.26998(3) 1.  0 d
  P1    P5+    4 i 0.6587(1) 0. 0.0621(1) 1.  0 d
  P2    P5+    4 i 0.60733(9) 0. 0.4959(1) 1.  0 d
  O1    O2-    8 j 0.3816(2) 0.2069(5) 0.2300(3) 1.  0 d
  O2    O2-    4 i 0.5129(3) 0. 0.4073(3) 1.  0 d
  O3    O2-    4 i 0.5964(3) 0. 0.1065(4) 1.  0 d
  O4    O2-    4 i 0.2484(3) 0. 0.2261(4) 1.  0 d
  O5    O2-    8 j 0.7156(2) 0.1758(5) 0.1043(2) 1.  0 d
  O6    O2-    4 i 0.8388(3) 0. 0.3096(4) 1.  0 d
  O7    O2-    4 i 0.6623(3) 0. 0.4395(4) 1.  0 d
  O8    O2-    8 j 0.7063(2) 0.2034(6) 0.3074(2) 1.  0 d
  O9    O2-    8 j 0.5349(2) 0.1789(5) 0.2402(2) 1.  0 d
  O10   O2-    8 j 0.3727(2) 0.1768(5) 0.4319(2) 1.  0 d
  O11   O2-    4 i 0.3892(3) 0. 0.0647(4) 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
  Cs1   0.0258(2) 0. 0.0097(1) 0.0130(2) 0. 0.0170(1)
  Cs2   0.0421(2) 0. 0.0155(1) 0.0148(2) 0. 0.0200(2)
  Sb1   0.00465(6) 0.00050(7) 0.00209(4) 0.0046(1) 0.00033(8) 0.00329(6)
  Sb2   0.0034(1) 0. 0.00137(7) 0.0060(1) 0. 0.00219(9)
  Sb3   0.0038(1) 0. 0.00206(7) 0.0068(2) 0. 0.00334(9)
  P1    0.0056(4) 0. 0.0007(3) 0.0078(6) 0. 0.0015(4)
  P2    0.0051(4) 0. 0.0017(3) 0.0077(6) 0. 0.0025(4)
  O1    0.0080(8) 0.002(1) 0.0070(6) 0.009(1) 0.0002(1) 0.0121(9)
  O2    0.007(1) 0. 0.0041(8) 0.016(2) 0. 0.004(1)
  O3    0.009(1) 0. 0.0033(9) 0.015(2) 0. 0.005(1)
  O4    0.010(1) 0. 0.004(1) 0.005(2) 0. 0.012(1)
  O5    0.012(1) -0.003(1) 0.0043(7) 0.009(1) -0.001(1) 0.0065(9)
  O6    0.007(1) 0. 0.004(1) 0.006(2) 0. 0.010(1)
  O7    0.007(1) 0. 0.0027(9) 0.021(3) 0. 0.005(1)
  O8    0.0087(9) -0.003(1) 0.0067(6) 0.011(1) -0.003(1) 0.0104(9)
  O9    0.0084(9) .000(1) 0.0061(6) 0.008(1) 0.001(1) 0.0104(9)
  O10   0.011(1) 0.001(1) 0.0030(7) 0.005(1) 0.016(9) 0.0063(9)
  O11   0.011(1) 0. 0.001(1) 0.024(3) 0. 0.004(1)
_refine_ls_R_factor_all            0.032