data_global
_chemical_name_mineral 'Kottigite'
loop_
_publ_author_name
'Hill R J'
_journal_name_full 'American Mineralogist'
_journal_volume 64 
_journal_year 1979
_journal_page_first 376
_journal_page_last 382
_publ_section_title
;
 The crystal structure of kottigite
;
_database_code_amcsd 0000711
_chemical_compound_source 'Schneeberg, Germany'
_chemical_formula_sum 'Zn3 As2 O16 H16'
_cell_length_a 10.241
_cell_length_b 13.405
_cell_length_c 4.757
_cell_angle_alpha 90
_cell_angle_beta 105.21
_cell_angle_gamma 90
_cell_volume 630.168
_exptl_crystal_density_diffrn      3.258
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zn1   0.00000   0.00000   0.00000 ?
Zn2   0.00000   0.38521   0.00000 ?
As   0.31541   0.00000   0.37440 ?
O1   0.14980   0.00000   0.37540 ?
O2   0.40490   0.00000   0.72260 ?
O3   0.34320   0.10660   0.21350 ?
O4   0.09750   0.11440   0.80810 ?
O5   0.40000   0.22620   0.71790 ?
H41   0.38400   0.42500   0.36400   0.02660
H43   0.34000   0.37100   0.11900   0.05066
H53   0.12100   0.30500   0.43600   0.02153
H54   0.04400   0.23600   0.28900   0.00380
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
Zn1 0.00891 0.01274 0.01089 0.00000 -0.00046 0.00000
Zn2 0.01039 0.01183 0.01228 0.00000 0.00115 0.00000
As 0.00544 0.01001 0.00715 0.00000 -0.00069 0.00000
O1 0.00742 0.01912 0.00256 0.00000 -0.00023 0.00000
O2 0.01583 0.01183 0.01089 0.00000 -0.00046 0.00000
O3 0.01237 0.01001 0.01420 0.00134 0.00230 0.00156
O4 0.01138 0.02003 0.01559 0.00000 0.00253 -0.00062
O5 0.02078 0.02003 0.01548 0.00201 0.00138 0.00218