#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007028.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_1007028
_chemical_name_systematic          'Dicopper dilithium cyclo-hexaphosphate'
_chemical_formula_structural       'Cu2 Li2 P6 O18'
_chemical_formula_sum              'Cu2 Li2 O18 P6'
_publ_section_title
;
Structure cristalline de l'hexametaphosphate de cuivrelithium, C U L
P~6~ O~18~
;
loop_
_publ_author_name
  'Laugt, M'
  'Durif, A'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    30
_journal_year                      1974
_journal_page_first                2118
_journal_page_last                 2121
_cell_length_a                     9.485(2)
_cell_length_b                     9.419(2)
_cell_length_c                     9.379(2)
_cell_angle_alpha                  111.73(2)
_cell_angle_beta                   106.25(2)
_cell_angle_gamma                  106.80(2)
_cell_volume                       671.0
_cell_formula_units_Z              2
_exptl_crystal_density_meas        3.03
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu2+   2.000
  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
  Cu1   Cu2+   2 i 0.21530(3) 0.29355(3) 0.09956(3) 1.  0 d
  Cu2   Cu2+   2 i 0.28215(3) 0.22993(3) 0.74299(3) 1.  0 d
  P1    P5+    2 i 0.64763(5) 0.39524(6) 0.00868(6) 1.  0 d
  P2    P5+    2 i 0.84434(6) 0.21520(6) 0.95098(6) 1.  0 d
  P3    P5+    2 i 0.92277(6) 0.08589(6) 0.18818(6) 1.  0 d
  P4    P5+    2 i 0.90004(5) 0.14995(6) 0.51624(6) 1.  0 d
  P5    P5+    2 i 0.70537(5) 0.33580(6) 0.57761(6) 1.  0 d
  P6    P5+    2 i 0.59043(6) 0.43079(6) 0.31515(6) 1.  0 d
  O1    O2-    2 i 0.8081(2) 0.3784(2) 0.0106(2) 1.  0 d
  O2    O2-    2 i 0.8436(2) 0.1775(2) 0.1028(2) 1.  0 d
  O3    O2-    2 i 0.9217(2) 0.1806(2) 0.3676(2) 1.  0 d
  O4    O2-    2 i 0.8636(2) 0.3035(2) 0.6104(2) 1.  0 d
  O5    O2-    2 i 0.7067(2) 0.3887(2) 0.4343(2) 1.  0 d
  O6    O2-    2 i 0.6322(2) 0.3611(2) 0.1572(2) 1.  0 d
  O7    O2-    2 i 0.5057(2) 0.2551(2) 0.8442(2) 1.  0 d
  O8    O2-    2 i 0.3253(2) 0.4275(2) 0.9590(2) 1.  0 d
  O9    O2-    2 i 0.0098(2) 0.2716(2) 0.9590(2) 1.  0 d
  O10   O2-    2 i 0.7060(2) 0.0746(2) 0.7866(2) 1.  0 d
  O11   O2-    2 i 0.1969(2) 0.0975(2) 0.9017(2) 1.  0 d
  O12   O2-    2 i 0.0928(2) 0.1315(2) 0.2090(2) 1.  0 d
  O13   O2-    2 i 0.2484(2) 0.0149(2) 0.5586(2) 1.  0 d
  O14   O2-    2 i 0.0541(2) 0.1717(2) 0.6358(2) 1.  0 d
  O15   O2-    2 i 0.2584(2) 0.5166(2) 0.2644(2) 1.  0 d
  O16   O2-    2 i 0.5564(2) 0.1760(2) 0.5066(2) 1.  0 d
  O17   O2-    2 i 0.3568(2) 0.3837(2) 0.6099(2) 1.  0 d
  O18   O2-    2 i 0.4175(2) 0.3144(2) 0.2625(2) 1.  0 d
  Li1   Li1+   2 i 0.3156(6) 0.1610(7) 0.3626(7) 1.  0 d
  Li2   Li1+   2 i 0.4996(5) 0.0662(5) 0.6546(5) 1.  0 d
_refine_ls_R_factor_all            0.034