#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009875.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_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_sum            'C2 H10 Cu O8'
_[local]_cod_chemical_formula_sum_orig 'Cu C2 O8 H10'
_chemical_name_mineral           Cu(HCOO)2*4H2O
_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
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
_cod_database_code 9009875