#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/13/1001371.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_1001371
_chemical_name_systematic          'Dipotassium vanadtobiphosphate'
_chemical_formula_structural       'K2 (V O)3 (P2 O7)2'
_chemical_formula_sum              'K2 O17 P4 V3'
_publ_section_title
;
Concerning the Intersecting Tunnel Structure of a Novel
Vanadyldiphosphate K~2~ (V O~3~) (P~2~ O~7~)~2~ and Its Structural
Relationships with Other V(V) and V(IV) Phosphates and Relatives
;
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                    77
_journal_year                      1988
_journal_page_first                170
_journal_page_last                 179
_cell_length_a                     17.407(1)
_cell_length_b                     11.3438(7)
_cell_length_c                     7.2964(15)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1440.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n a 21'
_symmetry_Int_Tables_number        33
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  V4+    4.000
  K1+    1.000
  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
  V1    V4+    4 a 0.1005(2) 0.6612(3) 0.25 1.  0 d
  V2    V4+    4 a 0.1901(2) 0.3392(3) 0.2692(19) 1.  0 d
  V3    V4+    4 a 0.0013(4) 0.0017(6) 0.0412(14) 1.  0 d
  K1    K1+    4 a 0.1728(4) 0.1371(6) 0.7612(37) 1.  0 d
  K2    K1+    4 a 0.3619(5) 0.0352(7) 0.2418(31) 1.  0 d
  P1    P5+    4 a 0.3247(10) 0.3886(15) -0.0430(29) 1.  0 d
  P2    P5+    4 a 0.3285(10) 0.3916(14) -0.4435(32) 1.  0 d
  P3    P5+    4 a 0.0297(8) 0.2898(14) 0.0511(26) 1.  0 d
  P4    P5+    4 a 0.0258(8) 0.2936(14) 0.4589(25) 1.  0 d
  O1    O2-    4 a 0.1534(8) 0.5488(13) 0.2773(48) 1.  0 d
  O2    O2-    4 a 0.1560(14) 0.7569(23) 0.4344(40) 1.  0 d
  O3    O2-    4 a 0.1436(14) 0.7662(22) 0.0641(44) 1.  0 d
  O4    O2-    4 a 0.0273(16) 0.6255(25) 0.46303(37) 1.  0 d
  O5    O2-    4 a 0.0177(16) 0.6289(25) 0.0933(37) 1.  0 d
  O6    O2-    4 a 0.1093(19) 0.3465(25) 0.0540(57) 1.  0 d
  O7    O2-    4 a 0.1092(19) 0.3299(25) 0.4523(52) 1.  0 d
  O8    O2-    4 a 0.2638(12) 0.4137(20) 0.4163(33) 1.  0 d
  O9    O2-    4 a 0.2216(10) 0.2074(16) 0.2410(59) 1.  0 d
  O10   O2-    4 a 0.2504(11) 0.4086(19) 0.0433(38) 1.  0 d
  O11   O2-    4 a 0.0327(13) 0.1702(24) -0.0117(37) 1.  0 d
  O12   O2-    4 a 0.0071(14) 0.0095(20) 0.2699(64) 1.  0 d
  O13   O2-    4 a -0.0181(13) -0.1649(23) 0.0486(45) 1.  0 d
  O14   O2-    4 a -0.1101(14) 0.0328(22) 0.0604(40) 1.  0 d
  O15   O2-    4 a 0.1112(14) -0.0263(22) 0.0309(43) 1.  0 d
  O16   O2-    4 a -0.0078(8) 0.2921(13) 0.2483(53) 1.  0 d
  O17   O2-    4 a 0.3022(12) 0.4297(19) -0.237(12) 1.  0 d
_refine_ls_R_factor_all            0.049
_cod_database_code 1001371