data_global
_chemical_name_mineral 'Shirozulite'
loop_
_publ_author_name
'Ishida K'
'Hawthorne F C'
'Hirowatari F'
_journal_name_full 'American Mineralogist'
_journal_volume 89 
_journal_year 2004
_journal_page_first 232
_journal_page_last 238
_publ_section_title
;
 Shirozulite, KMn3(Si3Al)O10(OH)2, a new manganese-dominant trioctahedral mica:
 Description and crystal structure
 Note: Displacement factors for O1, O2 and O4 have been altered.
;
_database_code_amcsd 0003404
_chemical_formula_sum '(K.91 Ba.09) Mn1.53 Ti.03 Al1.74 Fe.21 Mg.93 Si2.56 O11.98 F.02 H1.98'
_cell_length_a 5.3791
_cell_length_b 9.319
_cell_length_c 10.2918
_cell_angle_alpha 90
_cell_angle_beta 100.186
_cell_angle_gamma 90
_cell_volume 507.774
_exptl_crystal_density_diffrn      3.144
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2-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
K   0.00000   0.00000   0.00000   0.91000   0.03190
Ba   0.00000   0.00000   0.00000   0.09000   0.03190
Mn1   0.00000   0.50000   0.50000   0.51000   0.01130
Ti1   0.00000   0.50000   0.50000   0.01000   0.01130
Al1   0.00000   0.50000   0.50000   0.10000   0.01130
Fe1   0.00000   0.50000   0.50000   0.07000   0.01130
Mg1   0.00000   0.50000   0.50000   0.31000   0.01130
Mn2   0.00000   0.83113   0.50000   0.51000   0.01170
Ti2   0.00000   0.83113   0.50000   0.01000   0.01170
Al2   0.00000   0.83113   0.50000   0.10000   0.01170
Fe2   0.00000   0.83113   0.50000   0.07000   0.01170
Mg2   0.00000   0.83113   0.50000   0.31000   0.01170
Si   0.57540   0.16685   0.22491   0.64000   0.01260
Al   0.57540   0.16685   0.22491   0.36000   0.01260
O1   0.82650   0.22880   0.16810   1.00000   0.02180
O2   0.51410   0.00000   0.16780   1.00000   0.02130
O3   0.63030   0.16750   0.38850   1.00000   0.01630
O-h4   0.12830   0.00000   0.39490   0.99000   0.01910
F4   0.12830   0.00000   0.39490   0.01000   0.01910
H   0.10500   0.00000   0.29820   0.99000   0.01000
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
K 0.03350 0.02730 0.03440 0.00000 0.00480 0.00000
Ba 0.03350 0.02730 0.03440 0.00000 0.00480 0.00000
Mn1 0.00820 0.00380 0.02220 0.00000 0.00340 0.00000
Ti1 0.00820 0.00380 0.02220 0.00000 0.00340 0.00000
Al1 0.00820 0.00380 0.02220 0.00000 0.00340 0.00000
Fe1 0.00820 0.00380 0.02220 0.00000 0.00340 0.00000
Mg1 0.00820 0.00380 0.02220 0.00000 0.00340 0.00000
Mn2 0.00790 0.00490 0.02220 0.00000 0.00270 0.00000
Ti2 0.00790 0.00490 0.02220 0.00000 0.00270 0.00000
Al2 0.00790 0.00490 0.02220 0.00000 0.00270 0.00000
Fe2 0.00790 0.00490 0.02220 0.00000 0.00270 0.00000
Mg2 0.00790 0.00490 0.02220 0.00000 0.00270 0.00000
Si 0.01080 0.00630 0.02070 0.00000 0.00280 -0.00030
Al 0.01080 0.00630 0.02070 0.00000 0.00280 -0.00030
O1 0.01780 0.01860 0.03000 -0.00650 0.00620 -0.00310
O2 0.02500 0.00900 0.02800 0.00000 -0.00080 0.00000
O3 0.01610 0.01050 0.02190 0.00040 0.00190 0.00060
O-h4 0.01800 0.01900 0.02000 0.00000 0.00200 0.00000
F4 0.01800 0.01900 0.02000 0.00000 0.00200 0.00000