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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9008310.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_9008310
_chemical_name 'Gerhardtite'
loop_
_publ_author_name
'Effenberger H'
_journal_name_full "Zeitschrift fur Kristallographie"
_journal_volume 165
_journal_year 1983
_journal_page_first 127
_journal_page_last 135
_publ_section_title
;
 Verfeinerung der kristallstruktur des monoklinen
 dikupfer(II)-trihydroxi-nitrates Cu2(NO3)(OH)3
 Locality: synthetic
;
_chemical_formula_sum 'Cu2 N O6 H3'
_cell_length_a 5.605
_cell_length_b 6.087
_cell_length_c 6.929
_cell_angle_alpha 90
_cell_angle_beta 94.48
_cell_angle_gamma 90
_cell_volume 235.679
_symmetry_space_group_name_H-M 'P 1 21 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_Uiso_or_equiv
Cu2+1  -0.00150   0.00000   0.99450   0.01102
Cu2+2   0.50910   0.24830  -0.00240   0.01051
N   0.23100   0.25900   0.40800   0.02533
O4   0.20700   0.25100   0.22300   0.01773
O5   0.38700   0.15700   0.49600   0.05079
O6  -0.09700  -0.11200  -0.49200   0.04787
O1   0.86900   0.25200   0.85700   0.01343
O2   0.31300   0.01300   0.87900   0.01051
O3  -0.31300   0.00200  -0.88100   0.01127
H1   0.89000   0.29000   0.76000   0.01267
H2   0.31000   0.03000   0.78000   0.01267
H3  -0.28000   0.01000  -0.77000   0.01267