#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100101.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_1100101
_chemical_name_systematic          'Magnesium sulfate heptahydrate'
_chemical_name_mineral             'Epsomite'
loop_
_publ_author_name
  'Calleri, M'
  'Gavetti, A'
  'Ivaldi, G'
  'Rubbo, M'
_journal_name_full                 'Acta Crystallographica B (39,1983-)'
_journal_volume                    40
_journal_year                      1984
_journal_page_first                218
_journal_page_last                 222
_cell_length_a                     11.887(2)
_cell_length_b                     12.013(2)
_cell_length_c                     6.861(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       979.7
_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 0.42279(3) 0.10616(3) 0.04023(6) 1.  0 d
  S1    S6+    4 a 0.72658(2) 0.18391(2) 0.49046(3) 1.  0 d
  O1    O2-    4 a 0.68483(12) 0.07519(8) 0.42752(18) 1.  0 d
  O2    O2-    4 a 0.85049(7) 0.18643(9) 0.48316(15) 1.  0 d
  O3    O2-    4 a 0.68864(8) 0.20604(10) 0.69088(14) 1.  0 d
  O4    O2-    4 a 0.68056(8) 0.27242(8) 0.36211(15) 1.  0 d
  O5    O2-    4 a 0.26513(7) 0.17375(9) 0.00335(14) 1.  0 d
  O6    O2-    4 a 0.47188(7) 0.24819(7) 0.19796(14) 1.  0 d
  O7    O2-    4 a 0.46916(8) 0.17613(9) 0.77947(14) 1.  0 d
  O8    O2-    4 a 0.58271(8) 0.04587(9) 0.07720(16) 1.  0 d
  O9    O2-    4 a 0.37616(9) 0.96138(7) 0.88932(14) 1.  0 d
  O10   O2-    4 a 0.36233(9) 0.03435(9) 0.29140(15) 1.  0 d
  O11   O2-    4 a 0.49164(10) 0.43790(8) 0.93903(19) 1.  0 d
  H1    H1+    4 a 0.2343(18) 0.2274(16) 0.075(3) 1.  0 d
  H2    H1+    4 a 0.2395(19) 0.1864(17) -0.1179(28) 1.  0 d
  H3    H1+    4 a 0.4263(15) 0.2639(17) 0.2947(30) 1.  0 d
  H4    H1+    4 a 0.5407(14) 0.2442(17) 0.2528(28) 1.  0 d
  H5    H1+    4 a 0.4397(18) 0.2367(17) 0.7072(34) 1.  0 d
  H6    H1+    4 a 0.5416(15) 0.1857(16) 0.7393(33) 1.  0 d
  H7    H1+    4 a 0.6257(19) 0.0665(19) 0.1858(33) 1.  0 d
  H8    H1+    4 a 0.6100(21) -0.0223(16) 0.0401(34) 1.  0 d
  H9    H1+    4 a 0.3613(18) 0.8905(15) 0.9316(32) 1.  0 d
  H10   H1+    4 a 0.4117(18) 0.9540(18) 0.7849(29) 1.  0 d
  H11   H1+    4 a 0.2896(15) 0.0333(19) 0.3358(35) 1.  0 d
  H12   H1+    4 a 0.4045(18) -0.0009(18) 0.3946(33) 1.  0 d
  H13   H1+    4 a 0.4241(18) 0.4791(17) 0.9345(37) 1.  0 d
  H14   H1+    4 a 0.4746(17) 0.3777(14) 0.9894(33) 1.  0 d