data_global
_chemical_name_mineral 'Mixite'
loop_
_publ_author_name
'Miletich R'
'Zemann J'
'Nowak M'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 24 
_journal_year 1997
_journal_page_first 411
_journal_page_last 422
_publ_section_title
;
 Reversible hydration in synthetic mixite, BiCu6(OH)6(AsO4)3.nH2O(n<=3):
 hydration kinetics and crystal chemistry
 Sample: H20
;
_database_code_amcsd 0008026
_chemical_formula_sum 'Bi Cu6 As3 O21 H12'
_cell_length_a 13.633
_cell_length_b 13.633
_cell_length_c 5.913
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 951.747
_exptl_crystal_density_diffrn      4.059
_symmetry_space_group_name_H-M 'P 63/m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x-y,x,-z'
  '-x+y,-x,z'
  '-y,x-y,1/2-z'
  'y,-x+y,1/2+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
Bi   0.33333   0.66667   0.25000   1.00000   0.02077
Cu   0.41073   0.09644   0.49716   1.00000   0.02026
As   0.65647   0.14974   0.25000   1.00000   0.01684
O1   0.79910   0.21380   0.25000   1.00000   0.02064
O2   0.60920   0.00790   0.25000   1.00000   0.01988
O3   0.60450   0.17870   0.48160   1.00000   0.01976
O-H4   0.36990  -0.00970   0.25000   1.00000   0.02001
O-H5   0.44270   0.19700   0.75000   1.00000   0.01925
WatO6   0.01000   0.17900   0.25000   0.16667   0.03293
WatO7   0.18500   0.06800   0.01200   0.16667   0.04053
WatO8   0.15900   0.20400   0.10400   0.08333   0.02406
WatO9   0.19000   0.11300   0.11200   0.08333   0.03166
WatO10   0.17500   0.16100  -0.00700   0.08333   0.03420
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
Bi 0.02196 0.02196 0.01851 0.01098 0.00000 0.00000
Cu 0.02676 0.01674 0.01484 0.00904 -0.00145 0.00021
As 0.01815 0.01688 0.01575 0.00890 0.00000 0.00000
O1 0.01010 0.02902 0.02099 -0.00847 0.00000 0.00000
O2 0.02041 0.01448 0.01162 -0.00113 0.00000 0.00000
O3 0.02111 0.01984 0.01672 0.00897 0.00014 -0.00729
O-H4 0.03001 0.01900 0.01066 0.01201 0.00000 0.00000
O-H5 0.03489 0.01702 0.00873 0.01525 0.00000 0.00000