data_global
_chemical_name_mineral 'Simonkolleite'
loop_
_publ_author_name
'Hawthorne F C'
'Sokolova E V'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 40 
_journal_year 2002
_journal_page_first 939
_journal_page_last 946
_publ_section_title
;
 Simonkolleite, Zn5(OH)8Cl2(H2O), a decorated interrupted-sheet structure
 of the form [M_2]4
;
_database_code_amcsd 0005776
_chemical_formula_sum 'Zn5 Cl2 O9 H10'
_cell_length_a 6.3412
_cell_length_b 6.3412
_cell_length_c 23.646
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 823.438
_exptl_crystal_density_diffrn      3.339
_symmetry_space_group_name_H-M 'R -3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  'y,x,-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  '-x+y,y,z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '-x,-x+y,-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '-y,-x,z'
  '2/3-y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  'x-y,-y,-z'
  '2/3+x-y,1/3-y,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  'y,-x+y,-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '-x,-y,-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3-x,2/3-y,2/3-z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  'x-y,x,-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+x-y,2/3+x,2/3-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
Zn(1)   0.50000   0.00000   0.00000   1.00000   0.01220
Zn(2)   0.00000   0.00000   0.07172   1.00000   0.01240
Cl   0.00000   0.00000   0.16948   1.00000   0.02530
O-h(1)   0.82880   0.17120   0.04988   1.00000   0.01250
O-h(2)   0.00000   0.00000   0.37410   1.00000   0.01170
Wat(3)   0.96900   0.03100   0.50200   0.16667   0.03690
H(1)   0.78600   0.21400   0.08600   1.00000   0.05000
H(2)   0.00000   0.00000   0.41550   1.00000   0.05000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zn(1) 0.00990 0.00850 0.01770 0.00420 0.00020 0.00040
Zn(2) 0.01140 0.01140 0.01450 0.00570 0.00000 0.00000
Cl 0.03110 0.03110 0.01370 0.01560 0.00000 0.00000
O-h(1) 0.01280 0.01280 0.01330 0.00730 -0.00030 0.00030
O-h(2) 0.01170 0.01170 0.01150 0.00590 0.00000 0.00000