#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007055.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_1007055
_chemical_name_systematic          'CADMIUM DIHYDROGENPHOSPHATE DIHYDRATE'
_chemical_formula_structural       'CD (H2 P O4)2 (H2 O)2'
_chemical_formula_sum            'Cd H8 O10 P2'
_[local]_cod_chemical_formula_sum_orig 'H8 Cd O10 P2'
_publ_section_title
;
Structure cristalline de Cd (H~2~ P O~4~)~2~ (H~2~ O)~2~
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
  'Guitel, J C'
  'Tordjman, I'
  'Laugt, M'
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_coden_ASTM                BUFCAE
_journal_volume                    96
_journal_year                      1973
_journal_page_first                278
_journal_page_last                 280
_cell_length_a                     7.352(2)
_cell_length_b                     10.425(2)
_cell_length_c                     5.406(2)
_cell_angle_alpha                  90
_cell_angle_beta                   93.79(2)
_cell_angle_gamma                  90
_cell_volume                       413.4
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cd2+   2.000
  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
  Cd1   Cd2+   2 a 0. 0. 0. 1.  0 d
  P1    P5+    4 e 0.3327(2) 0.2162(1) 0.2473(3) 1.  0 d
  O1    O2-    4 e 0.3652(6) 0.3587(4) 0.2229(8) 1.  0 d
  O2    O2-    4 e 0.4596(7) 0.1376(5) 0.0816(8) 1.  0 d
  O3    O2-    4 e 0.3813(7) 0.1741(4) 0.5230(8) 1.  0 d
  O4    O2-    4 e 0.1409(6) 0.1746(4) 0.1758(9) 1.  0 d
  O5    O2-    4 e 0.2776(6) 0.4640(5) 0.7755(8) 1.  0 d
  H1    H1+    4 e -1. -1. -1. 4.  0 dum
_refine_ls_R_factor_all            0.043