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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/98/9009875.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9009875
loop_
_publ_author_name
'Okada, K.'
'Kay, M. I.'
'Cromer, D. T.'
'Almodovar, I.'
_publ_section_title
;
 Crystal structure by neutron diffraction and the antiferroelectric phase
 transition in copper formate tetrahydrate
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              1648
_journal_page_last               1653
_journal_volume                  44
_journal_year                    1966
_chemical_formula_structural     Cu(HCOO)2*4H2O
_chemical_formula_sum            'C2 H10 Cu O8'
_chemical_name_mineral           Cu(HCOO)2*4H2O
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.083
_cell_angle_gamma                90
_cell_length_a                   8.15
_cell_length_b                   8.18
_cell_length_c                   6.35
_cell_volume                     415.440
_exptl_crystal_density_diffrn    1.804
_[local]_cod_chemical_formula_sum_orig 'Cu C2 O8 H10'
_cod_database_code               9009875
_amcsd_database_code             AMCSD#0013216
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cu 0.00000 0.00000 0.00000 1.00000 0.01292
C 0.23700 0.26900 0.02400 1.00000 0.01317
OF1 0.20500 -0.09200 -0.08000 1.00000 0.01608
OF2 0.11600 0.21300 0.08800 1.00000 0.01697
Ow1 0.43000 0.40100 0.64100 1.00000 0.02457
Ow2 0.08900 0.35700 0.48200 1.00000 0.03280
HF 0.20700 0.69200 0.07100 1.00000 0.05319
H1 0.31100 0.38500 0.59200 0.75000 0.04179
H2 0.48100 0.29600 0.59200 0.75000 0.04559
H3 0.47300 0.46200 0.51800 0.50000 0.04939
H4 0.08400 0.32000 0.33900 1.00000 0.04686
H5 0.02900 0.47500 0.48000 0.50000 0.05953
H6 0.19500 0.43100 0.58500 0.25000 0.04686
H7 0.04000 0.26900 0.53300 0.25000 0.01140