data_global
_chemical_name_mineral 'Chalcophyllite'
loop_
_publ_author_name
'Sabelli C'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 151 
_journal_year 1980
_journal_page_first 129
_journal_page_last 140
_publ_section_title
;
 The crystal structure of chalcophyllite
;
_database_code_amcsd 0010821
_chemical_compound_source 'Cornwall, England'
_chemical_formula_sum 'Cu9 Al As2 S1.5 O44 H48'
_cell_length_a 10.756
_cell_length_b 10.756
_cell_length_c 28.6780
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 2873.300
_exptl_crystal_density_diffrn      2.686
_symmetry_space_group_name_H-M 'R -3'
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'
  '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
Cu1   0.50000   0.50000   0.50000   1.00000   0.01127
Cu2   0.33719   0.17841   0.50598   1.00000   0.01001
Al   0.00000   0.00000   0.50000   1.00000   0.00785
As   0.66667   0.33333   0.46011   1.00000   0.01887
S   0.33333   0.66667   0.32570   0.75000   0.02406
O-h1   0.32460   0.34810   0.52780   1.00000   0.00925
O2   0.52180   0.33330   0.48220   1.00000   0.01798
Ow3   0.34670   0.45880   0.43340   1.00000   0.02951
O-h4   0.12960   0.16200   0.46390   1.00000   0.01102
O5   0.66667   0.33333   0.40370   1.00000   0.02951
O6   0.33333   0.66667   0.37630   0.75000   0.05281
O7   0.22530   0.52530   0.30810   0.75000   0.05889
Ow8   0.33240   0.35630   0.28760   1.00000   0.07523
Ow9   0.41370   0.30880   0.37270   1.00000   0.06345
H1   0.33000   0.35200   0.55800   1.00000   0.05066
H2   0.12300   0.15100   0.43200   1.00000   0.05066
H3   0.34300   0.52800   0.41500   1.00000   0.05066
H4   0.36500   0.41500   0.40500   1.00000   0.05066
H5   0.30300   0.41300   0.28900   1.00000   0.05066
H6   0.42000   0.39800   0.30600   1.00000   0.05066
H7   0.31200   0.25200   0.36800   1.00000   0.05066
H8   0.50600   0.31700   0.37800   1.00000   0.05066
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
Cu1 0.00180 0.00031 0.03042 -0.00048 0.00189 0.00027
Cu2 0.00158 0.00018 0.02833 0.00031 0.00244 0.00000
Al 0.00009 0.00009 0.02375 0.00004 0.00000 0.00000
As 0.01002 0.01002 0.03625 0.00501 0.00000 0.00000
S 0.02189 0.02189 0.02833 0.01095 0.00000 0.00000
O-h1 0.00646 0.00655 0.01500 0.00338 -0.00217 -0.00027
O2 0.00558 0.00132 0.04416 -0.00048 0.00203 -0.00014
Ow3 0.02752 0.02365 0.03625 0.01222 -0.00122 0.00244
O-h4 0.00440 0.00523 0.02375 0.00251 0.00189 -0.00014
O5 0.02378 0.02378 0.04083 0.01187 0.00000 0.00000
O6 0.04835 0.04835 0.06166 0.02418 0.00000 0.00000
O7 0.04176 0.04747 0.07125 0.00967 -0.00961 -0.02057
Ow8 0.11473 0.08572 0.04083 0.06154 -0.01069 -0.00541
Ow9 0.06550 0.08000 0.06500 0.05143 -0.02544 -0.01746