data_global
_chemical_name_mineral 'Shigaite'
loop_
_publ_author_name
'Cooper M A'
'Hawthorne F C'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 34 
_journal_year 1996
_journal_page_first 91
_journal_page_last 97
_publ_section_title
;
 The crystal structure of shigaite, [AlMn2(OH)6]3(SO4)2Na(H2O)6{H2O}6, a
 hydrotalcite-group mineral
;
_database_code_amcsd 0005480
_chemical_formula_sum 'Mn6 Al3 Na S2 H42 O38'
_cell_length_a 9.512
_cell_length_b 9.512
_cell_length_c 33.074
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 2591.559
_exptl_crystal_density_diffrn      2.207
_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_U_iso_or_equiv
Mn  -0.00110   0.33360   0.16671 ?
Al1   0.00000   0.00000   0.16475 ?
Al2   0.33333   0.66667   0.16667 ?
Na   0.00000   0.00000   0.00000 ?
S   0.66667   0.33333   0.03822 ?
H1   0.58400   0.15600   0.10820   0.02000
H2   0.19300   0.10900   0.10520   0.02000
H3   0.19700   0.47500   0.10870   0.02000
H4   0.17200   0.50700   0.03500   0.07000
H5   0.00400   0.39400   0.05400   0.07000
H6   0.17200   0.26200   0.05500   0.07000
H7   0.32000   0.24200   0.04500   0.07000
O1   0.33333   0.66667   0.00630 ?
O2   0.61440   0.16900   0.05350 ?
O-h1   0.57050   0.13730   0.13740 ?
O-h2   0.19790   0.09840   0.13460 ?
O-h3   0.23360   0.46980   0.13610 ?
OW1   0.11800   0.42360   0.05560 ?
OW2   0.20360   0.17940   0.05010 ?
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
Mn 0.00660 0.00620 0.02610 0.00310 0.00030 0.00080
Al1 0.00540 0.00540 0.01180 0.00270 0.00000 0.00000
Al2 0.00500 0.00500 0.01460 0.00250 0.00000 0.00000
Na 0.03360 0.03360 0.03240 0.01680 0.00000 0.00000
S 0.01810 0.01810 0.01840 0.00910 0.00000 0.00000
O1 0.03420 0.03420 0.01180 0.01710 0.00000 0.00000
O2 0.03730 0.01890 0.03220 0.01380 0.00230 0.00280
O-h1 0.01140 0.00720 0.01120 0.00460 0.00090 -0.00080
O-h2 0.00720 0.01010 0.01460 0.00370 0.00210 0.00140
O-h3 0.01250 0.00920 0.01250 0.00570 0.00020 -0.00020
OW1 0.02800 0.03810 0.03020 0.01650 0.00340 0.00770
OW2 0.02450 0.02970 0.03840 0.01220 0.00180 -0.00130