#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001646.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_1001646
_chemical_name_systematic
;
Trizinc tetravanadium(III) hexakis(phosphate(V))
;
_chemical_formula_structural       'Zn3 V4 (P O4)6'
_chemical_formula_sum              'O24 P6 V4 Zn3'
_publ_section_title
;
The original structure of Zn3 V4 (P O4)6 involving bioctahedral V2 O10
units and Zn O5 trigonal bipyramids
;
loop_
_publ_author_name
  'Boudin, S'
  'Grandin, A'
  'Leclaire, A'
  'Borel, M M'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    115
_journal_year                      1995
_journal_page_first                140
_journal_page_last                 145
_cell_length_a                     6.349(2)
_cell_length_b                     7.869(1)
_cell_length_c                     9.324(2)
_cell_angle_alpha                  105.32(1)
_cell_angle_beta                   108.66(1)
_cell_angle_gamma                  101.23(2)
_cell_volume                       405.3
_cell_formula_units_Z              1
_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
  Zn2+   2.000
  V3+    3.000
  P5+    5.000
  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
  Zn1   Zn2+   1 a 0. 0. 0. 1.  0 d
  Zn2   Zn2+   2 i 0.2855(1) 0.81462(8) 0.29056(7) 1.  0 d
  V1    V3+    2 i 0.3890(1) 0.4610(1) 0.11579(9) 1.  0 d
  V2    V3+    2 i 0.9548(1) 0.2846(1) 0.47813(9) 1.  0 d
  P1    P5+    2 i 0.9128(2) 0.4095(2) 0.1663(1) 1.  0 d
  P2    P5+    2 i 0.3954(2) 0.2312(2) 0.3683(1) 1.  0 d
  P3    P5+    2 i 0.2262(2) 0.1423(2) 0.7688(1) 1.  0 d
  O1    O2-    2 i 0.6909(6) 0.4581(4) 0.0820(4) 1.  0 d
  O2    O2-    2 i 0.5439(6) 0.7372(5) 0.2272(4) 1.  0 d
  O3    O2-    2 i 0.1238(6) 0.5404(5) 0.1624(4) 1.  0 d
  O4    O2-    2 i 0.4514(7) 0.3686(5) 0.2877(5) 1.  0 d
  O5    O2-    2 i 0.2257(6) 0.1962(5) -0.0583(4) 1.  0 d
  O6    O2-    2 i 0.0159(6) 0.1811(5) 0.6579(4) 1.  0 d
  O7    O2-    2 i 0.2464(6) 0.2786(5) 0.4623(5) 1.  0 d
  O8    O2-    2 i 0.9376(6) 0.4566(4) 0.3455(4) 1.  0 d
  O9    O2-    2 i 0.6297(6) 0.2320(5) 0.4924(4) 1.  0 d
  O10   O2-    2 i 0.7868(6) 0.0575(5) 0.2924(4) 1.  0 d
  O11   O2-    2 i 0.8948(6) 0.2127(5) 0.0857(5) 1.  0 d
  O12   O2-    2 i 0.2707(7) 0.0371(5) 0.2336(4) 1.  0 d
_refine_ls_R_factor_all            0.036