#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001683.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_1001683
_chemical_name_systematic          'Trivanadium(III) silicopentaphosphate'
_chemical_formula_structural       'V3 (Si P5 O19)'
_chemical_formula_sum              'O19 P5 Si V3'
_publ_section_title
;
V3 P5 Si O19, a vanadosilicophospahte built up from V2 O9 octahedra
clusters
;
loop_
_publ_author_name
  'Leclaire, A'
  'Chahboun, H'
  'Groult, D'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    65
_journal_year                      1986
_journal_page_first                168
_journal_page_last                 177
_cell_length_a                     14.4671(11)
_cell_length_b                     14.4671(11)
_cell_length_c                     7.4605(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1352.3
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 63'
_symmetry_Int_Tables_number        173
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  V3+    3.000
  P5+    5.000
  Si4+   4.000
  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
  V1    V3+    6 c 0.3450(1) 0.3210(1) 0.05614 1.  0 d
  V2    V3+    6 c 0.3393(1) 0.3248(1) 0.4445(2) 1.  0 d
  P1    P5+    6 c 0.2119(1) 0.4334(1) 0.2492(5) 1.  0 d
  P2    P5+    6 c 0.5163(1) 0.0961(1) 0.2608(4) 1.  0 d
  P3    P5+    6 c 0.2334(1) 0.0841(1) 0.2505(5) 1.  0 d
  P4    P5+    2 a 0. 0. 0.2911(6) 1.  0 d
  Si1   Si4+   2 b -0.3333 0.3333 0.2177(4) 1.  0 d
  Si2   Si4+   2 b 0.3333 -0.3333 0.2975(4) 1.  0 d
  O1    O2-    6 c 0.3043(3) 0.2070(3) 0.2510(12) 1.  0 d
  O2    O2-    6 c 0.4599(3) 0.3974(3) 0.2532(13) 1.  0 d
  O3    O2-    6 c 0.2664(3) 0.3654(3) 0.2452(11) 1.  0 d
  O4    O2-    6 c 0.2449(7) 0.0415(6) 0.0741(12) 1.  0 d
  O5    O2-    6 c 0.2475(6) 0.0319(6) 0.4169(10) 1.  0 d
  O6    O2-    6 c 0.2672(6) -0.1423(6) 0.0838(11) 1.  0 d
  O7    O2-    6 c 0.2688(5) -0.1571(5) 0.4231(10) 1.  0 d
  O8    O2-    6 c 0.4587(6) 0.0742(5) 0.0866(13) 1.  0 d
  O9    O2-    6 c 0.4489(5) 0.0504(4) 0.4227(10) 1.  0 d
  O10   O2-    6 c 0.2449(3) -0.3063(3) 0.2223(6) 1.  0 d
  O11   O2-    6 c -0.4227(3) 0.2194(3) 0.2975(7) 1.  0 d
  O12   O2-    2 a 0. 0. -0.0019(49) 1.  0 d
  O13   O2-    6 c 0.1185(3) 0.0677(3) 0.2527(26) 1.  0 d
  O14   O2-    2 b -0.3333 0.3333 0.0080(15) 1.  0 d
_refine_ls_R_factor_all            0.047
_cod_database_code 1001683