data_global
_chemical_name_mineral 'Paceite'
loop_
_publ_author_name
'Klop E A'
'Duisenberg A J M'
'Spek A L'
_journal_name_full 'Acta Crystallographica, Section C'
_journal_volume 39 
_journal_year 1983
_journal_page_first 1342
_journal_page_last 1344
_publ_section_title
;
 Reinvestigation of the structure of calcium copper acetate hexahydrate,
 CaCu(C2H3O2)4*6H2O
;
_database_code_amcsd 0009984
_chemical_formula_sum 'Ca Cu C8 O14 H24'
_cell_length_a 11.152
_cell_length_b 11.152
_cell_length_c 16.240
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2019.722
_exptl_crystal_density_diffrn      1.473
_symmetry_space_group_name_H-M 'I 4/m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  'y,-x,-z'
  '1/2+y,1/2-x,1/2-z'
  '-y,x,z'
  '1/2-y,1/2+x,1/2+z'
  'x,y,-z'
  '1/2+x,1/2+y,1/2-z'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  '-y,x,-z'
  '1/2-y,1/2+x,1/2-z'
  'y,-x,z'
  '1/2+y,1/2-x,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-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
Ca   0.50000   0.00000   0.50000   1.00000   0.03080
Cu   0.50000   0.00000   0.25000   1.00000   0.02640
C1   0.68890  -0.08760   0.33750   1.00000   0.03390
C2   0.80690  -0.14680   0.35500   1.00000   0.05350
O1   0.65910  -0.07440   0.26260   1.00000   0.03760
O2   0.62420  -0.05450   0.39420   1.00000   0.06160
Ow1   0.54620   0.32990   0.35810   1.00000   0.04570
Ow2   0.57790   0.19510   0.50000   1.00000   0.05700
H1A   0.85910  -0.07680   0.37830   0.50000   0.06200
H1B   0.83830  -0.14520   0.41070   0.50000   0.06200
H2A   0.83670  -0.19660   0.30820   0.50000   0.06200
H2B   0.87130  -0.10570   0.30800   0.50000   0.06200
H3A   0.78140  -0.20680   0.40970   0.50000   0.06200
H3B   0.79610  -0.24130   0.32950   0.50000   0.06200
H4   0.55500   0.28300   0.32400   1.00000   0.07000
H5   0.48900   0.35200   0.36100   1.00000   0.07000
H6   0.56700   0.24000   0.45800   1.00000   0.06400