#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100089.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_1100089
_chemical_name_systematic          'Magnesium sulfate heptahydrate'
_chemical_name_mineral             'Epsomite'
loop_
_publ_author_name
  'Ferraris, G'
  'Jones, D W'
_journal_name_full
;
Journal of the Chemical Society. Dalton Transactions, Inorganic
Chemistry (1972-)
;
_journal_volume                    1973
_journal_year                      1973
_journal_page_first                816
_journal_page_last                 821
_cell_length_a                     11.868(10)
_cell_length_b                     11.996(10)
_cell_length_c                     6.857(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       976.2
_cell_formula_units_Z              4
_exptl_crystal_density_meas        1.68
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_Int_Tables_number        19
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-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 0.4226(3) 0.1060(3) 0.0392(6) 1.  0 d
  S1    S6+    4 a 0.7259(5) 0.1835(6) 0.4909(9) 1.  0 d
  O1    O2-    4 a 0.6857(4) 0.0747(3) 0.4266(7) 1.  0 d
  O2    O2-    4 a 0.8498(2) 0.1869(4) 0.4835(6) 1.  0 d
  O3    O2-    4 a 0.6884(3) 0.2063(4) 0.6908(6) 1.  0 d
  O4    O2-    4 a 0.6807(3) 0.2722(3) 0.3617(6) 1.  0 d
  O5    O2-    4 a 0.2651(3) 0.1743(4) 0.0026(7) 1.  2 d
  O6    O2-    4 a 0.4724(3) 0.2478(3) 0.1990(5) 1.  2 d
  O7    O2-    4 a 0.4696(3) 0.1775(4) -0.2214(6) 1.  2 d
  O8    O2-    4 a 0.5828(3) 0.0462(4) 0.0787(7) 1.  2 d
  O9    O2-    4 a 0.3760(3) -0.0387(3) -0.1118(6) 1.  2 d
  O10   O2-    4 a 0.3621(4) 0.0342(3) 0.2929(6) 1.  2 d
  O11   O2-    4 a 0.4908(4) 0.4375(4) 0.9383(6) 1.  2 d
  H1    H1+    4 a 0.2346(6) 0.2215(6) 0.1058(11) 1.  0 d
  H2    H1+    4 a 0.2377(5) 0.1990(7) -0.1222(11) 1.  0 d
  H3    H1+    4 a 0.4216(5) 0.2719(6) 0.3044(12) 1.  0 d
  H4    H1+    4 a 0.5478(5) 0.2518(5) 0.2596(10) 1.  0 d
  H5    H1+    4 a 0.4236(5) 0.2222(6) -0.3062(11) 1.  0 d
  H6    H1+    4 a 0.5479(5) 0.1842(6) -0.2569(9) 1.  0 d
  H7    H1+    4 a 0.6271(6) 0.0574(6) 0.1934(12) 1.  0 d
  H8    H1+    4 a 0.6139(8) -0.0176(9) 0.0170(15) 1.  0 d
  H9    H1+    4 a 0.3668(5) -0.1065(6) -0.0357(12) 1.  0 d
  H10   H1+    4 a 0.4217(7) -0.0541(6) -0.2239(13) 1.  0 d
  H11   H1+    4 a 0.2840(6) 0.0262(7) 0.3207(11) 1.  0 d
  H12   H1+    4 a 0.4067(7) 0.0001(6) 0.3926(11) 1.  0 d
  H13   H1+    4 a 0.4252(7) 0.4834(7) 0.9562(12) 1.  0 d
  H14   H1+    4 a 0.4746(7) 0.3681(7) 1.0014(15) 1.  0 d