#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/10/1001018.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_1001018
_chemical_name_systematic          'Calcium chloride tetrahydrate - $-beta'
_chemical_formula_structural       'CA CL2 (H2 O)4'
_chemical_formula_sum            'Ca Cl2 H8 O4'
_[local]_cod_chemical_formula_sum_orig 'H8 Ca Cl2 O4'
_publ_section_title
;
La forme $-beta du dichlorure de calcium tetrahydrate
;
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                    34
_journal_year                      1978
_journal_page_first                900
_journal_page_last                 902
_cell_length_a                     8.923(5)
_cell_length_b                     10.221(4)
_cell_length_c                     12.787(6)
_cell_angle_alpha                  90
_cell_angle_beta                   114.68(4)
_cell_angle_gamma                  90
_cell_volume                       1059.7
_cell_formula_units_Z              6
_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
  Ca2+   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
  Ca1   Ca2+   2 a 0. 0. 0. 1.  0 d
  Ca2   Ca2+   4 e -0.25823(8) 0.04678(6) 0.36331(5) 1.  0 d
  Cl1   Cl1-   4 e 0.17335(10) 0.00358(9) 0.23318(7) 1.  0 d
  Cl2   Cl1-   4 e 0.24353(10) 0.14100(8) -0.02716(7) 1.  0 d
  Cl3   Cl1-   4 e -0.1577(1) 0.22657(7) 0.00901(6) 1.  0 d
  O1    O2-    4 e -0.15451(30) -0.13888(27) 0.30165(21) 1.  0 d
  O2    O2-    4 e -0.45683(35) -0.02929(31) 0.16590(27) 1.  0 d
  O3    O2-    4 e -0.44719(36) -0.08630(35) 0.40912(32) 1.  0 d
  O4    O2-    4 e -0.20150(43) 0.19396(31) 0.24069(24) 1.  0 d
  O5    O2-    4 e -0.50183(37) 0.18094(29) 0.31412(34) 1.  0 d
  O6    O2-    4 e -0.08970(31) -0.06608(23) 0.55297(21) 1.  0 d
  H1    H1+    4 e -0.1648 -0.1593 0.2241 1.  0 d
  H2    H1+    4 e -0.0566 -0.182 0.3585 1.  0 d
  H3    H1+    4 e -0.5499 0.0225 0.1131 1.  0 d
  H4    H1+    4 e -0.384 -0.0507 0.1285 1.  0 d
  H5    H1+    4 e -0.5622 -0.0625 0.388 1.  0 d
  H6    H1+    4 e -0.4275 -0.1753 0.4405 1.  0 d
  H7    H1+    4 e -0.1924 0.171 0.1692 1.  0 d
  H8    H1+    4 e -0.1908 0.2889 0.2519 1.  0 d
  H9    H1+    4 e -0.6134 0.1469 0.2912 1.  0 d
  H10   H1+    4 e -0.5049 0.2768 0.3129 1.  0 d
  H11   H1+    4 e -0.1128 -0.0389 0.6182 1.  0 d
  H12   H1+    4 e -0.1127 -0.1597 0.5388 1.  0 d
_refine_ls_R_factor_all            0.068
_cod_database_code 1001018