#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1010527.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_1010527
_chemical_name_systematic          'Copper sulfate pentahydrate'
_chemical_formula_structural       'Cu S O4 (H2 O)5'
_chemical_formula_sum              'H10 Cu O9 S'
_publ_section_title
;
The Crystal Structure of Copper Sulfate Pentahydrate Cu S O~4~ (H~2~
O)~5~
;
loop_
_publ_author_name
  'Beevers, C A'
  'Lipson, H'
_journal_name_full
;
Proceedings of the Royal Society of London, Series A: Mathematical and
Physical Sciences (76,1906-)
;
_journal_coden_ASTM                PRLAAZ
_journal_volume                    146
_journal_year                      1934
_journal_page_first                570
_journal_page_last                 582
_cell_length_a                     6.12(6)
_cell_length_b                     10.7(1)
_cell_length_c                     5.97(6)
_cell_angle_alpha                  82.27
_cell_angle_beta                   107.43
_cell_angle_gamma                  102.67
_cell_volume                       362.9
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu2+   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
  Cu1   Cu2+   1 a 0. 0. 0. 1.  0 d
  Cu2   Cu2+   1 e 0.5 0.5 0. 1.  0 d
  S1    S6+    2 i 0. 0.28 0.64 1.  0 d
  O1    O2-    2 i 0.89 0.15 0.69 1.  0 d
  O2    O2-    2 i 0.24 0.31 0.82 1.  0 d
  O3    O2-    2 i 0.86 0.38 0.64 1.  0 d
  O4    O2-    2 i 0.02 0.3 0.38 1.  0 d
  O5    O2-    2 i 0.83 0.08 0.16 1.  2 d
  O6    O2-    2 i 0.29 0.11 0.17 1.  2 d
  O7    O2-    2 i 0.48 0.41 0.32 1.  2 d
  O8    O2-    2 i 0.76 0.42 0.01 1.  2 d
  O9    O2-    2 i 0.43 0.12 0.65 1.  2 d
  H1    H1+    2 i -1. -1. -1. 10.  0 dum