#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008496.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_1008496
_chemical_name_systematic          'Dichromium cyclo-hexaphosphate 21-water'
_chemical_formula_structural       'Cr2 (P6 O18) (H2 O)21'
_chemical_formula_sum            'Cr2 H42 O39 P6'
_[local]_cod_chemical_formula_sum_orig 'H42 Cr2 O39 P6'
_publ_section_title
;
Crystal chemistry of cyclo-hexaphosphates.XVII.Structure of chromium
cyclo-hexaphosphate henicosahydrate
;
loop_
_publ_author_name
  'Bagieu-Bacher, M'
  'Averbuch-Pouchot, M T'
  'Rzaigui, M'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    47
_journal_year                      1991
_journal_page_first                1364
_journal_page_last                 1366
_cell_length_a                     19.052(10)
_cell_length_b                     19.052(10)
_cell_length_c                     19.052(10)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       6915.5
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P -4 3 n'
_symmetry_Int_Tables_number        218
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,z,x'
  'z,x,y'
  '-x,y,-z'
  '-y,z,-x'
  '-z,x,-y'
  'x,-y,-z'
  'y,-z,-x'
  'z,-x,-y'
  '-x,-y,z'
  '-y,-z,x'
  '-z,-x,y'
  '1/2+x,1/2+z,1/2+y'
  '1/2+y,1/2+x,1/2+z'
  '1/2+z,1/2+y,1/2+x'
  '1/2-x,1/2-z,1/2+y'
  '1/2-y,1/2-x,1/2+z'
  '1/2-z,1/2-y,1/2+x'
  '1/2+x,1/2-z,1/2-y'
  '1/2+y,1/2-x,1/2-z'
  '1/2+z,1/2-y,1/2-x'
  '1/2-x,1/2+z,1/2-y'
  '1/2-y,1/2+x,1/2-z'
  '1/2-z,1/2+y,1/2-x'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cr3+   3.000
  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
  Cr1   Cr3+   2 a 0. 0. 0. 1.  0 d
  Cr2   Cr3+   6 b 0. 0.5 0.5 1.  0 d
  Cr3   Cr3+   8 e 0.19291(4) 0.19291(4) 0.19291(4) 1.  0 d
  P1    P5+   24 i 0.81004(9) 0.26868(8) 0.06546(8) 1.  0 d
  P2    P5+   24 i 0.44922(8) 0.37318(8) 0.25257(8) 1.  0 d
  O1    O2-   24 i 0.2916(3) 0.3845(2) 0.1750(2) 1.  0 d
  O2    O2-   24 i 0.2116(3) 0.3185(4) 0.5084(3) 1.  0 d
  O3    O2-   24 i 0.4263(3) 0.2925(3) 0.2539(3) 1.  0 d
  O4    O2-   24 i 0.2729(3) 0.3780(3) 0.4105(3) 1.  0 d
  O5    O2-   24 i -0.0004(3) 0.1906(2) 0.1106(2) 1.  0 d
  O6    O2-   24 i 0.6786(3) 0.1124(3) 0.0307(3) 1.  0 d
  O7    O2-   12 j 0.8976(9) 0. 0. 0.366  2 d
  O8    O2-   24 i 0.084(1) 0.028(1) 0.049(1) 0.163  2 d
  O9    O2-   24 i 0.054(1) 0.088(1) -0.032(1) 0.154  2 d
  O10   O2-   12 j 0.3960(3) 0. 0. 1.  2 d
  O11   O2-   12 h 0.3976(3) 0. 0.5 1.  2 d
  O12   O2-   12 g 0.1045(4) 0.5 0. 1.  2 d
  O13   O2-   24 i 0.7268(2) 0.3666(2) 0.3830(2) 1.  2 d
  O14   O2-   24 i 0.2499(2) 0.1596(2) 0.2724(2) 1.  2 d
  O15   O2-   24 i 0.1925(3) 0.0815(3) 0.3745(3) 1.  2 d
  O16   O2-   24 i 0.1768(4) 0.4123(3) 0.0776(4) 1.  2 d
  O17   O2-   24 i 0.8342(4) 0.1108(4) 0.4521(4) 1.  2 d
  H1    H1+   24 i 0.485(5) 0.457(4) 0.129(4) 1.  0 d
  H2    H1+   24 i 0.959(5) 0.473(5) 0.132(5) 1.  0 d
  H3    H1+   24 i 0.125(5) 0.482(5) 0.132(5) 1.  0 d
  H4    H1+   24 i 0.613(5) 0.286(5) 0.410(5) 1.  0 d
  H5    H1+   24 i 0.234(5) 0.080(5) 0.144(5) 1.  0 d
  H6    H1+   24 i 0.806(5) 0.363(5) 0.271(5) 1.  0 d
  H7    H1+   24 i 0.784(4) 0.224(4) 0.346(4) 1.  0 d
  H8    H1+   24 i 0.664(5) 0.141(5) 0.457(5) 1.  0 d
  H9    H1+   24 i 0.395(5) 0.163(5) 0.108(5) 1.  0 d
  H10   H1+   24 i 0.683(5) 0.475(5) 0.110(5) 1.  0 d
  H11   H1+   24 i 0.721(5) 0.413(5) 0.081(6) 1.  0 d
  H12   H1+   24 i -1. -1. -1. 3.  0 dum
_refine_ls_R_factor_all            0.053