data_global
_chemical_name_mineral 'Philipsbornite'
loop_
_publ_author_name
'Cooper M A'
'Hawthorne F C'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 76 
_journal_year 2012
_journal_page_first 839
_journal_page_last 849
_publ_section_title
;
 Refinement of the crystal structure of zoned philipsbornite-hidalgoite from the
 Tsumeb mine, Namibia, and hydrogen bonding in the D2+G3+3(T5+O4)(TO3OH)(OH)6
 alunite structures
;
_database_code_amcsd 0020243
_chemical_compound_source 'Tsumeb mine, Namibia'
_chemical_formula_sum 'Pb (Al2.55 Fe.45) (As1.64 S.36) O14 H7'
_cell_length_a 7.1142
_cell_length_b 7.1142
_cell_length_c 17.0973
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 749.394
_exptl_crystal_density_diffrn      4.431
_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
Pb   0.02700   0.00000   0.00000   0.16667   0.02500
Al   0.50000   0.00000   0.50000   0.85000   0.00880
Fe   0.50000   0.00000   0.50000   0.15000   0.00880
As   0.00000   0.00000   0.30936   0.82000   0.00980
S   0.00000   0.00000   0.30936   0.18000   0.00980
O-H1   0.00000   0.00000   0.59430   0.50000   0.01850
O1   0.00000   0.00000   0.59430   0.50000   0.01850
O2   0.20730   0.79270  -0.05806   1.00000   0.01310
O3   0.12428   0.87572   0.14032   1.00000   0.01020
H3   0.19700   0.80300   0.11700   1.00000   0.03100
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 0.02800 0.02900 0.01730 0.01400 -0.00070 -0.00150
Al 0.00910 0.00650 0.00990 0.00330 0.00010 0.00030
Fe 0.00910 0.00650 0.00990 0.00330 0.00010 0.00030
As 0.00870 0.00870 0.01190 0.00433 0.00000 0.00000
S 0.00870 0.00870 0.01190 0.00433 0.00000 0.00000
O-H1 0.01770 0.01770 0.02000 0.00890 0.00000 0.00000
O1 0.01770 0.01770 0.02000 0.00890 0.00000 0.00000
O2 0.01550 0.01550 0.01080 0.00970 -0.00040 0.00040
O3 0.00830 0.00830 0.01360 0.00380 0.00110 -0.00110