#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/18/1001815.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_1001815
_chemical_name_systematic
;
Trilithium tecto-pentaoxotris(phosphato(V))trimolybdate
;
_chemical_formula_structural       'Li3 (Mo3 O5 (P O4)3)'
_chemical_formula_sum              'Li3 Mo3 O17 P3'
_publ_section_title
;
A mixed valent molybdenum monophosphate with a bidimensional connection
of Mo O6 octahedra : Li3 Mo3 O5 (P O4)3
;
loop_
_publ_author_name
  'Ledain, S'
  'Leclaire, A'
  'Borel, M M'
  'Provost, J'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    133
_journal_year                      1997
_journal_page_first                391
_journal_page_last                 399
_cell_length_a                     11.946(2)
_cell_length_b                     12.716(2)
_cell_length_c                     8.274(1)
_cell_angle_alpha                  90.26(1)
_cell_angle_beta                   96.87(1)
_cell_angle_gamma                  89.67(1)
_cell_volume                       1247.8
_cell_formula_units_Z              4
_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
  Mo5+   5.000
  Mo6+   6.000
  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
  Mo1   Mo5+   2 i 0.01512(6) 0.11443(6) 0.2432(1) 1.  0 d
  Mo2   Mo5+   2 i 0.98654(6) 0.61433(6) 0.2598(1) 1.  0 d
  Mo3   Mo5+   2 i 0.47862(7) 0.61937(6) 0.1838(1) 1.  0 d
  Mo4   Mo6+   2 i 0.60568(6) 0.87233(5) 0.1510(1) 1.  0 d
  Mo5   Mo6+   2 i 0.39953(6) 0.37028(5) 0.34479(9) 1.  0 d
  Mo6   Mo5+   2 i 0.52314(7) 0.11880(6) 0.3206(1) 1.  0 d
  P1    P5+    2 i 0.7322(2) 0.4038(2) 0.5956(3) 1.  0 d
  P2    P5+    2 i -0.0546(2) 0.3621(2) 0.1420(3) 1.  0 d
  P3    P5+    2 i 0.0546(2) 0.8614(2) 0.3582(3) 1.  0 d
  P4    P5+    2 i 0.2716(2) 0.1558(2) 0.4417(3) 1.  0 d
  P5    P5+    2 i 0.2725(2) 0.3515(2) -0.0582(3) 1.  0 d
  P6    P5+    2 i 0.7357(2) 0.0940(2) 0.1005(3) 1.  0 d
  O1    O2-    2 i 0.0742(6) 0.0924(6) 0.074(1) 1.  0 d
  O2    O2-    2 i -0.0649(6) 0.1536(5) 0.4557(9) 1.  0 d
  O3    O2-    2 i 0.8568(6) 0.1346(5) 0.1374(9) 1.  0 d
  O4    O2-    2 i 0.1586(6) 0.1050(5) 0.3959(9) 1.  0 d
  O5    O2-    2 i 0.0250(5) 0.2747(5) 0.2306(8) 1.  0 d
  O6    O2-    2 i -0.0144(5) -0.0365(5) 0.3029(8) 1.  0 d
  O7    O2-    2 i -0.0737(6) 0.5935(5) 0.4302(9) 1.  0 d
  O8    O2-    2 i 0.0660(6) 0.6535(5) 0.0438(9) 1.  0 d
  O9    O2-    2 i 0.0173(6) 0.4632(5) 0.1981(9) 1.  0 d
  O10   O2-    2 i 0.1447(6) 0.6314(5) 0.3650(9) 1.  0 d
  O11   O2-    2 i -0.0255(6) 0.7748(5) 0.2707(9) 1.  0 d
  O12   O2-    2 i 0.8452(6) 0.6050(5) 0.1058(9) 1.  0 d
  O13   O2-    2 i 0.4232(6) 0.6050(6) -0.011(1) 1.  0 d
  O14   O2-    2 i 0.5459(6) 0.6367(5) 0.4559(9) 1.  0 d
  O15   O2-    2 i 0.3295(5) 0.6463(5) 0.2668(8) 1.  0 d
  O16   O2-    2 i 0.6456(6) 0.5912(5) 0.1635(8) 1.  0 d
  O17   O2-    2 i 0.4786(6) 0.4788(5) 0.2753(8) 1.  0 d
  O18   O2-    2 i 0.5173(6) 0.7611(5) 0.1917(9) 1.  0 d
  O19   O2-    2 i 0.5498(6) 0.8937(5) -0.046(1) 1.  0 d
  O20   O2-    2 i 0.6986(6) 0.8450(5) 0.3775(9) 1.  0 d
  O21   O2-    2 i 0.5387(6) 0.9764(5) 0.2628(9) 1.  0 d
  O22   O2-    2 i 0.7375(6) 0.9742(5) 0.1279(9) 1.  0 d
  O23   O2-    2 i 0.7271(5) 0.7675(5) 0.0873(8) 1.  0 d
  O24   O2-    2 i 0.3049(7) 0.3778(6) 0.116(1) 1.  0 d
  O25   O2-    2 i 0.2686(6) 0.2707(5) 0.3784(9) 1.  0 d
  O26   O2-    2 i 0.4751(5) 0.2615(5) 0.2708(8) 1.  0 d
  O27   O2-    2 i 0.2739(6) 0.4752(5) 0.3916(9) 1.  0 d
  O28   O2-    2 i 0.5806(6) 0.1251(6) 0.516(1) 1.  0 d
  O29   O2-    2 i 0.3589(5) 0.0893(5) 0.3565(8) 1.  0 d
  O30   O2-    2 i 0.6692(5) 0.1488(5) 0.2291(8) 1.  0 d
  O31   O2-    2 i 0.6862(6) 0.3640(5) 0.4304(9) 1.  0 d
  O32   O2-    2 i 0.8320(6) 0.3620(5) 0.200(1) 1.  0 d
  O33   O2-    2 i 0.1680(6) 0.8599(6) 0.298(1) 1.  0 d
  O34   O2-    2 i 0.6899(6) 0.1249(5) -0.0699(9) 1.  0 d
  Li1   Li1+   2 i 0.142(2) 0.377(2) 0.343(3) 1.  0 d
  Li2   Li1+   2 i 0.860(2) 0.872(1) 0.155(4) 1.  0 d
  Li3   Li1+   2 i 0.795(2) 0.254(2) 0.355(3) 1.  0 d
  Li4   Li1+   2 i 0.692(2) 0.434(2) 0.229(3) 1.  0 d
  Li5   Li1+   2 i 0.303(2) -0.065(2) 0.278(3) 1.  0 d
  Li6   Li1+   2 i 0.206(2) 0.754(2) 0.145(4) 1.  0 d
_refine_ls_R_factor_all            0.036
_cod_database_code 1001815