#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007042.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_1007042
_chemical_name_systematic
;
Copper dipotassium dihydrogen phosphatochromate
;
_chemical_formula_structural       'Cu K2 H2 (P Cr O7)2'
_chemical_formula_sum              'H2 Cr2 Cu K2 O14 P2'
_publ_section_title
;
Structure cristalline d'un phosphochromate acide de cuivre potassium:
Cu K~2~ H~2~ (P Cr O~7~)~2~
;
loop_
_publ_author_name
  'Coing-Boyat, J'
  'Durif, A'
  'Guitel, J C'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    30
_journal_year                      1979
_journal_page_first                329
_journal_page_last                 334
_cell_length_a                     9.559(5)
_cell_length_b                     7.196(5)
_cell_length_c                     8.983(5)
_cell_angle_alpha                  90
_cell_angle_beta                   93.73(5)
_cell_angle_gamma                  90
_cell_volume                       616.6
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu2+   2.000
  K1+    1.000
  Cr6+   6.000
  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
  Cu1   Cu2+   2 c 0. 0. 0.5 1.  0 d
  K1    K1+    4 e 0.69464(9) 0.12278(12) 0.17615(11) 1.  0 d
  Cr1   Cr6+   4 e 0.34715(5) 0.11598(7) 0.39091(5) 1.  0 d
  P1    P5+    4 e 0.08815(7) 0.13012(9) 0.18629(7) 1.  0 d
  O1    O2-    4 e 0.2149(2) 0.2336(3) 0.2643(2) 1.  0 d
  O2    O2-    4 e 0.4523(3) 0.0010(4) 0.2937(3) 1.  0 d
  O3    O2-    4 e 0.7373(3) 0.0274(3) 0.5073(3) 1.  0 d
  O4    O2-    4 e 0.4272(3) 0.2780(4) 0.4843(3) 1.  0 d
  O5    O2-    4 e 0.8443(2) 0.4478(3) 0.3757(3) 1.  1 d
  O6    O2-    4 f 0.9785(2) 0.0799(3) 0.2932(2) 1.  0 d
  O7    O2-    4 f 0.0244(2) 0.2400(3) 0.0550(2) 1.  1 d
  H1    H1+    4 e -1. -1. -1. 1.  0 dum
_refine_ls_R_factor_all            0.03