#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100100.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_1100100
_chemical_name_systematic          'Magnesium sulfate hexahydrate'
_chemical_name_mineral             'Hexahydrite'
loop_
_publ_author_name
  'Zalkin, A'
  'Ruben, H'
  'Templeton, D H'
_journal_name_full                 'Acta Crystallographica (1,1948-23,1967)'
_journal_volume                    17
_journal_year                      1964
_journal_page_first                235
_journal_page_last                 240
_cell_length_a                     10.110(5)
_cell_length_b                     7.212(4)
_cell_length_c                     24.40999(1000)
_cell_angle_alpha                  90
_cell_angle_beta                   98.30(5)
_cell_angle_gamma                  90
_cell_volume                       1761.2
_cell_formula_units_Z              8
_exptl_crystal_density_meas        1.76
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mg2+   2.000
  S6+    6.000
  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
  Mg1   Mg2+   4 a 0. 0. 0. 1.  0 d
  Mg2   Mg2+   4 e 0. 0.9425(2) 0.25 1.  0 d
  S1    S6+    8 f 0.8659(1) 0.4490(1) 0.1241 1.  0 d
  O1    O2-    8 f 0.7747(2) 0.5986(3) 0.1361(1) 1.  0 d
  O2    O2-    8 f 0.9834(2) 0.4442(3) 0.1665(1) 1.  2 d
  O3    O2-    8 f 0.9096(2) 0.4854(3) 0.0692(1) 1.  2 d
  O4    O2-    8 f 0.7961(2) 0.2688(3) 0.1211(1) 1.  2 d
  O5    O2-    8 f 0.5852(2) 0.7125(3) 0.0483(1) 1.  2 d
  O6    O2-    8 f 0.5393(2) 0.3162(3) 0.0640(1) 1.  2 d
  O7    O2-    8 f 0.3126(2) 0.5464(3) 0.0231(1) 1.  2 d
  O8    O2-    8 f 0.8887(2) 0.1486(3) 0.2820(1) 1.  2 d
  O9    O2-    8 f 0.8884(2) 0.7405(3) 0.2811(1) 1.  2 d
  O10   O2-    8 f 0.8598(2) 0.9435(3) 0.1799(1) 1.  2 d
  H1    H1+    8 f 0.643 0.698 0.076 1.  0 d
  H2    H1+    8 f 0.539 0.806 0.045 1.  0 d
  H3    H1+    8 f 0.495 0.232 0.06 1.  0 d
  H4    H1+    8 f 0.614 0.34 0.093 1.  0 d
  H5    H1+    8 f 0.304 0.65 0.055 1.  0 d
  H6    H1+    8 f 0.271 0.544 0.014 1.  0 d
  H7    H1+    8 f 0.84 0.092 0.312 1.  0 d
  H8    H1+    8 f 0.937 0.235 0.296 1.  0 d
  H9    H1+    8 f 0.94 0.651 0.291 1.  0 d
  H10   H1+    8 f 0.82 0.733 0.275 1.  0 d
  H11   H1+    8 f 0.849 0.831 0.164 1.  0 d
  H12   H1+    8 f 0.647 0.033 0.164 1.  0 d
_refine_ls_R_factor_all            0.115