data_global
_chemical_name_mineral 'Beudantite'
loop_
_publ_author_name
'Szymanski J T'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 26 
_journal_year 1988
_journal_page_first 923
_journal_page_last 932
_publ_section_title
;
 The crystal structure of beudantite, Pb(Fe,Al)3((As,S)O4)2(OH)6
;
_database_code_amcsd 0005220
_chemical_formula_sum 'Pb1.002 (As1.07 S.93) (Fe2.541 Al.459) O14'
_cell_length_a 7.315
_cell_length_b 7.315
_cell_length_c 17.0355
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 789.431
_exptl_crystal_density_diffrn      4.391
_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
Pb   0.03830   0.00000   0.00000   0.16700
As   0.00000   0.00000   0.31490   0.53500
S   0.00000   0.00000   0.31490   0.46500
Fe   0.00000   0.50000   0.50000   0.84700
Al   0.00000   0.50000   0.50000   0.15300
O1   0.00000   0.00000   0.40680   1.00000
O2   0.21450   0.42900  -0.05320   1.00000
O3   0.12540   0.25080   0.13430   1.00000
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
Pb 0.02260 0.02820 0.01630 0.01410 -0.00010 -0.00020
As 0.00800 0.00800 0.01150 0.00400 0.00000 0.00000
S 0.00800 0.00800 0.01150 0.00400 0.00000 0.00000
Fe 0.00540 0.00760 0.01140 0.00270 -0.00040 -0.00020
Al 0.00540 0.00760 0.01140 0.00270 -0.00040 -0.00020
O1 0.01400 0.01400 0.05290 0.00700 0.00000 0.00000
O2 0.01940 0.02160 0.01330 0.01080 -0.00070 -0.00140
O3 0.00960 0.00940 0.01730 0.00470 0.00090 0.00180