#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001210.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_1001210
_chemical_name_systematic          'Cadmium dinickel chloride dodecahydrate'
_chemical_formula_structural       'Cd Ni2 Cl6 (H2 O)12'
_chemical_formula_sum            'Cd Cl6 H24 Ni2 O12'
_[local]_cod_chemical_formula_sum_orig 'H24 Cd Cl6 Ni2 O12'
_publ_section_title
;
Structure de l'Hexachlorure de Cadmium et de Dinckel Dodecahydrate
;
loop_
_publ_author_name
  'Leclaire, A'
  'Borel, M M'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    38
_journal_year                      1982
_journal_page_first                234
_journal_page_last                 236
_cell_length_a                     9.9509(7)
_cell_length_b                     9.9509(7)
_cell_length_c                     11.2393(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       963.8
_cell_formula_units_Z              2
_exptl_crystal_density_meas        2.23(3)
_symmetry_space_group_name_H-M     'P 3'
_symmetry_Int_Tables_number        143
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cd2+   2.000
  Ni2+   2.000
  Cl1-  -1.000
  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+   1 a 0. 0. 0. 1.  0 d
  Cd2   Cd2+   1 b 0.3333 -0.3333 0.53198(6) 1.  0 d
  Ni1   Ni2+   1 a 0. 0. 0.51143(9) 1.  0 d
  Ni2   Ni2+   1 c -0.3333 0.3333 0.12631(9) 1.  0 d
  Ni3   Ni2+   1 c -0.3333 0.3333 0.61363(10) 1.  0 d
  Ni4   Ni2+   1 b 0.3333 -0.3333 0.03245(11) 1.  0 d
  Cl1   Cl1-   3 d 0.57120(12) -0.27585(13) 0.66667(11) 1.  0 d
  Cl2   Cl1-   3 d 0.39886(15) -0.51250(15) 0.40088(11) 1.  0 d
  Cl3   Cl1-   3 d 0.16356(15) 0.23421(13) 0.14679(11) 1.  0 d
  Cl4   Cl1-   3 d 0.25604(14) 0.11341(18) -0.12183(11) 1.  0 d
  O1    O2-    3 d -0.40516(51) 0.44971(51) 0.01590(43) 1.  0 d
  O2    O2-    3 d -0.25115(73) 0.22163(66) 0.23263(46) 1.  0 d
  O3    O2-    3 d -0.46463(58) 0.39332(52) 0.71865(45) 1.  0 d
  O4    O2-    3 d -0.19862(43) 0.28281(44) 0.50350(39) 1.  0 d
  O5    O2-    3 d 0.38568(43) -0.14255(42) 0.13958(32) 1.  0 d
  O6    O2-    3 d 0.19071(51) -0.29121(57) -0.07330(36) 1.  0 d
  O7    O2-    3 d -0.14399(42) 0.04696(44) 0.61376(32) 1.  0 d
  O8    O2-    3 d 0.04737(52) 0.19012(45) 0.40919(37) 1.  0 d
  H1    H1+    3 d -0.322(25) 0.535(26) -0.029(20) 1.  0 d
  H2    H1+    3 d -0.439(25) 0.524(25) 0.033(19) 1.  0 d
  H3    H1+    3 d -0.236(25) 0.156(25) 0.224(19) 1.  0 d
  H4    H1+    3 d -0.318(25) 0.162(25) 0.271(21) 1.  0 d
  H5    H1+    3 d -0.543(25) 0.319(25) 0.751(20) 1.  0 d
  H6    H1+    3 d -0.491(26) 0.449(26) 0.732(18) 1.  0 d
  H7    H1+    3 d -0.098(25) 0.373(25) 0.463(20) 1.  0 d
  H8    H1+    3 d -0.187(27) 0.192(25) 0.526(19) 1.  0 d
  H9    H1+    3 d 0.312(25) -0.130(25) 0.167(21) 1.  0 d
  H10   H1+    3 d 0.410(26) -0.158(25) 0.20(2) 1.  0 d
  H11   H1+    3 d 0.239(28) -0.239(28) -0.116(19) 1.  0 d
  H12   H1+    3 d 0.090(28) -0.376(26) -0.102(19) 1.  0 d
  H13   H1+    3 d -0.212(25) -0.052(25) 0.645(19) 1.  0 d
  H14   H1+    3 d -0.104(24) 0.100(25) 0.696(20) 1.  0 d
  H15   H1+    3 d 0.115(25) 0.265(25) 0.407(20) 1.  0 d
  H16   H1+    3 d 0.033(26) 0.189(25) 0.355(20) 1.  0 d
_refine_ls_R_factor_all            0.035
_cod_database_code 1001210