data_global
_chemical_name_mineral 'Wermlandite'
loop_
_publ_author_name
'Rius J'
'Allmann R'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 168 
_journal_year 1984
_journal_page_first 133
_journal_page_last 144
_publ_section_title
;
 The superstructure of the double layer mineral wermlandite
 [Mg7(Al0.57,Fe3+0.43)2(OH)18]2+[(Ca0.6,Mg0.4)(SO4)2(H2O)12]2-
;
_database_code_amcsd 0010871
_chemical_compound_source 'Langban, Warmland, Sweden'
_chemical_formula_sum 'Mg7.4 (Al1.14 Fe.86) Ca.6 S2 O38 H42'
_cell_length_a 9.303
_cell_length_b 9.303
_cell_length_c 22.570
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1691.641
_exptl_crystal_density_diffrn      1.958
_symmetry_space_group_name_H-M 'P -3 c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-y,-x,1/2+z'
  'y,-x+y,-z'
  '-x,-x+y,1/2-z'
  '-x+y,-x,z'
  '-x+y,y,1/2+z'
  '-x,-y,-z'
  'y,x,1/2-z'
  '-y,x-y,z'
  'x,x-y,1/2+z'
  'x-y,x,-z'
  'x-y,-y,1/2-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
Mg1   0.00000   0.00000   0.25000   1.00000 ?
Mg2   0.33190   0.00000   0.25000   1.00000 ?
Mg3   0.66720   0.00000   0.25000   1.00000 ?
Al   0.66667   0.33333   0.24790   0.57000 ?
Fe   0.66667   0.33333   0.24790   0.43000 ?
Ca   0.00000   0.00000   0.00000   0.60000 ?
Mg   0.00000   0.00000   0.00000   0.40000 ?
S   0.33333   0.66667   0.05710   1.00000 ?
O-h1   0.11380   0.22270   0.20460   1.00000 ?
O-h2   0.11820   0.55970   0.20620   1.00000 ?
O-h3   0.45040   0.22720   0.20410   1.00000 ?
Ow4   0.42620   0.31010   0.08150   1.00000 ?
Ow51   0.18400  -0.01300   0.05000   0.40000 ?
Ow52   0.18300  -0.00800   0.06600   0.60000 ?
O6   0.46320   0.63730   0.08000   1.00000 ?
O7   0.66667   0.33333   0.00490   1.00000 ?
H1   0.11900   0.20900   0.16300   1.00000   0.02533
H2   0.14400   0.56400   0.16500   1.00000   0.01393
H3   0.45200   0.23400   0.16600   1.00000   0.01393
H41   0.44200   0.40500   0.09000   1.00000   0.12665
H42   0.50700   0.31800   0.05500   1.00000   0.12665
H51   0.25100  -0.08700   0.06100   1.00000   0.10132
H52   0.26500   0.09200   0.06600   1.00000   0.12665
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
Mg1 0.00849 0.00849 0.01001 0.00424 0.00000 0.00000
Mg2 0.00861 0.01038 0.01267 0.00519 0.00064 0.00126
Mg3 0.01102 0.00823 0.01089 0.00412 -0.00057 -0.00114
Al 0.01495 0.01495 0.02292 0.00747 0.00000 0.00000
Fe 0.01495 0.01495 0.02292 0.00747 0.00000 0.00000
Ca 0.04800 0.04800 0.06472 0.02400 0.00000 0.00000
Mg 0.04800 0.04800 0.06472 0.02400 0.00000 0.00000
S 0.03293 0.03293 0.03280 0.01646 0.00000 0.00000
O-h1 0.02837 0.02115 0.01342 0.01887 0.00216 0.00025
O-h2 0.01938 0.02001 0.01672 0.01038 0.00253 -0.00013
O-h3 0.02115 0.01988 0.00797 0.00811 -0.00165 -0.00672
Ow4 0.06421 0.04699 0.05649 0.02280 0.00165 -0.00798
Ow51 0.03647 0.01659 0.12413 0.00139 -0.01888 -0.01925
Ow52 0.05243 0.04015 0.08751 0.02824 0.00672 -0.01672
O6 0.07751 0.11310 0.06813 0.05649 -0.00190 0.01000
O7 0.03369 0.03369 0.03585 0.01685 0.00000 0.00000