#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008336.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_1008336
_chemical_name_systematic          'Lithium caesium polyphosphate'
_chemical_formula_structural       'Li Cs (P O3)2'
_chemical_formula_sum              'Cs Li O6 P2'
_publ_section_title
;
Structure d'un polyphosphate mixte de lithium et de cesium:
LiCs(PO~3~)~2~
;
loop_
_publ_author_name
  'El-Horr, N'
  'Bagieu, M'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    43
_journal_year                      1987
_journal_page_first                603
_journal_page_last                 605
_cell_length_a                     19.440(5)
_cell_length_b                     19.027(5)
_cell_length_c                     13.222(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       4890.6
_cell_formula_units_Z              32
_symmetry_space_group_name_H-M     'F d d 2'
_symmetry_Int_Tables_number        43
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/4-x,1/4+y,1/4+z'
  '1/4+x,1/4-y,1/4+z'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  '-x,1/2-y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/2-x,1/2-y,z'
  '1/4-x,3/4+y,3/4+z'
  '3/4-x,1/4+y,3/4+z'
  '3/4-x,3/4+y,1/4+z'
  '1/4+x,3/4-y,3/4+z'
  '3/4+x,1/4-y,3/4+z'
  '3/4+x,3/4-y,1/4+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cs1+   1.000
  P5+    5.000
  O2-   -2.000
  Li1+   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
  Cs1   Cs1+  16 b 0.12802(4) -0.00132(5) 0. 1.  0 d
  Cs2   Cs1+  16 b -0.01702(4) 0.12560(5) 0.48215(8) 1.  0 d
  P1    P5+   16 b 0.1581(1) 0.5094(1) 0.0010(2) 1.  0 d
  P2    P5+   16 b 0.4736(1) 0.3810(1) 0.7810(2) 1.  0 d
  P3    P5+   16 b 0.2470(1) 0.4200(1) 0.2454(3) 1.  0 d
  P4    P5+   16 b 0.1135(1) 0.0205(2) 0.2837(2) 1.  0 d
  O1    O2-   16 b 0.3208(5) 0.0695(5) 0.9782(7) 1.  0 d
  O2    O2-   16 b 0.2439(5) 0.0887(5) 0.1256(6) 1.  0 d
  O3    O2-   16 b 0.3054(4) 0.4787(4) 0.2588(6) 1.  0 d
  O4    O2-   16 b 0.3896(4) 0.4727(5) 0.4040(7) 1.  0 d
  O5    O2-   16 b 0.0294(4) 0.3032(4) 0.7522(8) 1.  0 d
  O6    O2-   16 b 0.3901(5) 0.9872(6) 0.0877(6) 1.  0 d
  O7    O2-   16 b 0.3241(5) 0.1871(4) 0.0612(7) 1.  0 d
  O8    O2-   16 b 0.2835(5) 0.3496(5) 0.9659(6) 1.  0 d
  O9    O2-   16 b 0.0695(4) 0.2046(5) 0.0188(7) 1.  0 d
  O10   O2-   16 b 0.4841(5) 0.1030(5) 0.5484(6) 1.  0 d
  O11   O2-   16 b 0.1702(4) 0.3349(5) 0.4959(8) 1.  0 d
  O12   O2-   16 b 0.0889(5) 0.4493(5) 0.7559(8) 1.  0 d
  Li1   Li1+  16 b 0.408(1) 0.021(1) 0.223(2) 1.  0 d
  Li2   Li1+  16 b 0.514(1) 0.400(1) 0.198(2) 1.  0 d
_refine_ls_R_factor_all            0.042
_cod_database_code 1008336