data_9009875
_chemical_name 'Cu(HCOO)2*4H2O'
loop_
_publ_author_name
'Okada K'
'Kay M I'
'Cromer D T'
'Almodovar I'
_journal_name_full "Journal of Chemical Physics"
_journal_volume 44
_journal_year 1966
_journal_page_first 1648
_journal_page_last 1653
_publ_section_title
;
 Crystal structure by neutron diffraction and the antiferroelectric phase
 transition in copper formate tetrahydrate
;
_chemical_formula_sum 'Cu C2 O8 H10'
_cell_length_a 8.15
_cell_length_b 8.18
_cell_length_c 6.35
_cell_angle_alpha 90
_cell_angle_beta 101.083
_cell_angle_gamma 90
_cell_volume 415.440
_symmetry_space_group_name_H-M 'P 1 21/a 1'
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_Uiso_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