data_global
_chemical_name_mineral 'Munakataite'
loop_
_publ_author_name
'Kampf A R'
'Mills S J'
'Housley R M'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 74 
_journal_year 2010
_journal_page_first 991
_journal_page_last 998
_publ_section_title
;
 The crystal structure of munakataite, Pb2Cu2(Se4+O3)(SO4)(OH)4,
 from Otto Mountain, San Bernardino County, California, USA
;
_database_code_amcsd 0018306
_chemical_compound_source 'Otto Mountain, San Bernardino County, California, USA'
_chemical_formula_sum 'Pb1.934 Cu1.894 Se.85 S1.15 O11 H8'
_cell_length_a 9.802
_cell_length_b 5.675
_cell_length_c 9.281
_cell_angle_alpha 90
_cell_angle_beta 102.443
_cell_angle_gamma 90
_cell_volume 504.141
_exptl_crystal_density_diffrn      5.330
_symmetry_space_group_name_H-M 'P 1 21/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-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
Pb1   0.31694   0.25000   0.41854   0.97600   0.02190
Pb2   0.33579   0.25000   0.97549   0.95800   0.03290
Cu   0.98860  -0.00020   0.24421   0.94700   0.01480
Se   0.35970   0.75000   0.22150   0.85000   0.01740
S   0.35970   0.75000   0.22150   0.15000   0.01740
S   0.33490   0.75000   0.68830   1.00000   0.01720
O11   0.37600   0.75000   0.04760   1.00000   0.04500
O12   0.25140   0.51480   0.21520   1.00000   0.02300
O21   0.48280   0.75000   0.75140   1.00000   0.02800
O22   0.31540   0.75000   0.52480   1.00000   0.03500
O23   0.26900   0.96300   0.73260   1.00000   0.03100
O-H1   0.02600   0.75000   0.38830   1.00000   0.01800
H1   0.11900   0.75000   0.40000   1.00000   0.05000
O-H2   0.07750   0.25000   0.37800   1.00000   0.01600
H2   0.06000   0.25000   0.47000   1.00000   0.05000
O-H3   0.05290   0.75000   0.89750   1.00000   0.01900
H3   0.14100   0.75000   0.95000   1.00000   0.05000
O-H4   0.08810   0.25000   0.89240   1.00000   0.01900
H4   0.07000   0.25000   0.98400   1.00000   0.05000
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 0.02080 0.01980 0.02320 0.00000 0.00080 0.00000
Pb2 0.01950 0.03310 0.04360 0.00000 0.00100 0.00000
Cu 0.02210 0.00790 0.01370 -0.00110 0.00240 0.00010
Se 0.01900 0.01460 0.01910 0.00000 0.00540 0.00000
S 0.01900 0.01460 0.01910 0.00000 0.00540 0.00000
S 0.01600 0.01000 0.02600 0.00000 0.00600 0.00000
O11 0.06400 0.04900 0.02600 0.00000 0.02000 0.00000
O12 0.01900 0.02100 0.02700 -0.00200 0.00300 0.00300
O21 0.01900 0.03900 0.02700 0.00000 0.00900 0.00000
O22 0.04100 0.06200 0.00000 0.00000 0.00100 0.00000
O23 0.03600 0.02600 0.03100 0.00800 0.00600 0.00600
O-H1 0.01700 0.01400 0.01900 0.00000 -0.00400 0.00000
O-H2 0.02300 0.01600 0.00800 0.00000 0.00000 0.00000
O-H3 0.00700 0.02100 0.02300 0.00000 -0.00900 0.00000
O-H4 0.02900 0.02400 0.00200 0.00000 -0.00400 0.00000