#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000079.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_1000079
_chemical_name_systematic          'Potassium dioxovanadium hydrogenphosphate'
_chemical_formula_structural       'K (V O2) (H P O4)'
_chemical_formula_sum              'H K O6 P V'
_publ_section_title
;
Crystal structure of A(VO~2~)(HPO~4~)(A=NH~4~^+^,K^+^, Rb^+^) solved
from X-ray powder diffraction
;
loop_
_publ_author_name
  'Amoros, P'
  'Beltran-Porter, D'
  'Le Bail, A'
  'Ferey, G'
  'Villeneuve, G'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    25
_journal_year                      1988
_journal_page_first                599
_journal_page_last                 607
_cell_length_a                     6.7550(3)
_cell_length_b                     9.1026(4)
_cell_length_c                     17.0808(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1050.3
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P b c a'
_symmetry_Int_Tables_number        61
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  K1+    1.000
  V5+    5.000
  P5+    5.000
  O2-   -2.000
  H1+    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
  K1    K1+    8 b 0.2766(3) 0.8124(2) 0.1005(1) 1.  0 d
  V1    V5+    8 b 0.0175(3) 0.9483(3) 0.7606(1) 1.  0 d
  P1    P5+    8 b 0.8074(4) 0.8876(3) 0.5959(2) 1.  0 d
  O1    O2-    8 b 0.8803(5) 0.7432(5) 0.5552(3) 1.  0 d
  O2    O2-    8 b 0.7606(6) 0.0034(6) 0.5289(2) 1.  0 d
  O3    O2-    8 b 0.1076(7) 0.8657(5) 0.8561(3) 1.  0 d
  O4    O2-    8 b 0.4824(7) 0.9537(5) 0.8496(2) 1.  0 d
  O5    O2-    8 b -0.0199(7) 0.8815(4) 0.2246(3) 1.  0 d
  O6    O2-    8 b 0.2152(7) 0.1054(4) 0.2238(3) 1.  0 d
  H1    H1+    8 ? -1. -1. -1. 1.  0 dum
_refine_ls_R_factor_all            0.043
_cod_database_code 1000079