data_global
_chemical_name_mineral 'Macphersonite'
loop_
_publ_author_name
'Steele I M'
'Pluth J J'
'Livingstone A'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 62 
_journal_year 1998
_journal_page_first 451
_journal_page_last 459
_publ_section_title
;
 Crystal structure of macphersonite (Pb4SO4(CO3)2(OH)2): comparison with leadhillite
 Note: space group changed from Pcab to Pbca
;
_database_code_amcsd 0014534
_chemical_compound_source 'Leadhills-Wanlockhead orefield, Scotland'
_chemical_formula_sum 'Pb4 S (O12 C2) H2'
_cell_length_a 9.242
_cell_length_b 23.050
_cell_length_c 10.383
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2211.871
_exptl_crystal_density_diffrn      6.480
_symmetry_space_group_name_H-M 'P b c a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,y,1/2-z'
  '1/2-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_U_iso_or_equiv
Pb1   0.06550   0.44671   0.87282   0.01660
Pb2   0.39976   0.54944   0.88805   0.01640
Pb3   0.13688   0.83923   0.91390   0.01990
Pb4   0.53367   0.66070   0.65959   0.02380
S   0.26420   0.75620   0.61770   0.01750
O-H1   0.10000   0.35290   0.91600   0.02400
O2   0.38800   0.56540   0.63610   0.01600
O3   0.11200   0.42190   0.63750   0.01900
O4   0.17600   0.92550   0.73900   0.02300
O-H5   0.43800   0.64530   0.87000   0.02300
O6   0.18000   0.56560   0.74100   0.01800
O7  -0.18700   0.42330   0.97700   0.02200
O8   0.73400   0.69480   0.85100   0.03000
O9   0.41600   0.76480   0.64900   0.03700
O10   0.68200   0.56320   0.97400   0.01700
O11   0.23800   0.76500   0.47800   0.02800
O12   0.17200   0.79490   0.69100   0.04500
C1   0.24800   0.56480   0.63400   0.01100
C2   0.25100   0.92370   0.63300   0.01400
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
Pb1 0.01110 0.01790 0.02080 0.00060 -0.00020 -0.00020
Pb2 0.01220 0.01820 0.01870 0.00030 -0.00050 0.00090
Pb3 0.01740 0.01800 0.02420 -0.00270 -0.00340 -0.00110
Pb4 0.01880 0.02220 0.03030 -0.00300 0.00240 0.00270
S 0.01100 0.01700 0.02500 -0.00100 -0.00200 -0.00100
O-H1 0.01400 0.01400 0.04400 0.00700 -0.00600 -0.00100
O2 0.00300 0.02600 0.02000 0.00100 0.00100 -0.00200
O3 0.01200 0.03700 0.00600 -0.00300 0.00100 0.00000
O4 0.00900 0.04000 0.02000 0.00300 0.00200 -0.00400
O-H5 0.02000 0.01500 0.03300 0.00200 0.00400 0.00100
O6 0.01100 0.02100 0.02200 0.00300 0.00400 0.00900
O7 0.01000 0.03100 0.02400 0.00300 -0.00500 -0.00100
O8 0.03300 0.02300 0.03600 -0.01000 0.00200 -0.00900
O9 0.01900 0.03300 0.05900 -0.01400 -0.01000 0.01100
O10 0.01400 0.01700 0.02000 0.00100 0.00800 -0.00200
O11 0.03500 0.02000 0.02800 0.00100 -0.00100 0.00100
O12 0.05900 0.05200 0.02300 0.02600 -0.00600 -0.01200
C1 0.01100 0.00100 0.02100 0.00000 0.00200 0.00000
C2 0.00800 0.01400 0.01900 -0.00300 0.00300 0.00600