#------------------------------------------------------------------------------
#$Date: 2013-11-26 15:37:51 +0200 (Tue, 26 Nov 2013) $
#$Revision: 91022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/71/1007159.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_1007159
_chemical_name_systematic
;
Tetralithium cyclo-tetraphosphate pentahydrate
;
_chemical_formula_structural       'Li4 (P4 O12) (H2 O)5'
_chemical_formula_sum              'H10 Li4 O17 P4'
_publ_section_title
;
Structure of tetralithium tetrametaphosphate pentahydrate.
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    42
_journal_year                      1986
_journal_page_first                129
_journal_page_last                 131
_cell_length_a                     17.073(8)
_cell_length_b                     17.029(8)
_cell_length_c                     13.554(6)
_cell_angle_alpha                  90
_cell_angle_beta                   127.32(1)
_cell_angle_gamma                  90
_cell_volume                       3133.8
_cell_formula_units_Z              8
_exptl_crystal_density_meas        1.84
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Li1+   1.000
  P5+    5.000
  O2-   -2.000
  H1+    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
  Li1   Li1+   8 f 0.1898(3) 0.3784(3) 0.1031(3) 1.  0 d
  Li2   Li1+   8 f 0.3113(3) 0.1227(3) 0.3127(4) 1.  0 d
  Li3   Li1+   8 f -0.0010(3) 0.3306(4) 0.4736(5) 1.  0 d
  Li4   Li1+   8 f 0.2316(3) 0.0638(3) 0.0405(4) 1.  0 d
  P1    P5+    8 f 0.10931(4) 0.21852(4) 0.72686(5) 1.  0 d
  P2    P5+    8 f 0.10514(4) 0.22532(4) 0.94042(5) 1.  0 d
  P3    P5+    8 f 0.10694(4) 0.47358(4) 0.22564(5) 1.  0 d
  P4    P5+    8 f 0.10625(4) 0.47192(4) 0.44027(5) 1.  0 d
  O1    O2-    8 f 0.3302(7) 0.3359(6) 0.506(2) 1.  2 d
  O2    O2-    8 f 0.1202(2) 0.0111(2) 0.4616(4) 1.  2 d
  O3    O2-    8 f 0.0058(2) 0.2491(2) 0.1389(3) 1.  2 d
  O4    O2-    8 f 0.1691(2) 0.1354(2) 0.2255(3) 1.  2 d
  O5    O2-    8 f 0.0823(3) -0.0047(3) 0.190(1) 1.  2 d
  O6    O2-    8 f 0.8239(1) 0.1498(1) 0.7280(2) 1.  0 d
  O7    O2-    8 f 0.1187(1) 0.2823(1) 0.6603(2) 1.  0 d
  O8    O2-    8 f 0.1129(1) 0.2586(1) 0.8361(2) 1.  0 d
  O9    O2-    8 f 0.0003(1) 0.1824(1) 0.6394(2) 1.  0 d
  O10   O2-    8 f 0.1020(1) 0.2945(1) 0.0042(2) 1.  0 d
  O11   O2-    8 f 0.1790(1) 0.1637(1) 0.0161(2) 1.  0 d
  O12   O2-    8 f 0.1129(1) 0.4083(1) 0.1581(1) 1.  0 d
  O13   O2-    8 f 0.1801(1) 0.5383(1) 0.2786(2) 1.  0 d
  O14   O2-    8 f 0.9999(1) 0.5135(1) 0.1396(2) 1.  0 d
  O15   O2-    8 f 0.1819(1) 0.5347(1) 0.5036(1) 1.  0 d
  O16   O2-    8 f 0.3915(1) 0.0938(1) 0.4858(2) 1.  0 d
  O17   O2-    8 f 0.8913(1) 0.4330(1) 0.1662(1) 1.  0 d
_refine_ls_R_factor_all            0.034
_cod_database_code 1007159