data_global
_chemical_name_mineral 'Vesuvianite'
loop_
_publ_author_name
'Rucklidge J C'
'Kocman V'
'Whitlow S H'
'Gabe E J'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 13 
_journal_year 1975
_journal_page_first 15
_journal_page_last 21
_publ_section_title
;
 The crystal structures of three Canadian vesuvianites
 Sample: #3 Wakefield
;
_database_code_amcsd 0005102
_chemical_formula_sum 'Si9 Ca10 Fe1.24 Al4.92 Mg.68 Ti.16 O39 H4'
_cell_length_a 15.5430
_cell_length_b 15.5430
_cell_length_c 11.7905
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2848.406
_exptl_crystal_density_diffrn      3.516
_symmetry_space_group_name_H-M 'P 4/n n c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-y,-x,1/2+z'
  'y,x,1/2-z'
  '1/2+y,-x,-z'
  '1/2-y,x,z'
  '1/2+x,-y,1/2+z'
  '1/2-x,y,1/2-z'
  '1/2+x,1/2+y,-z'
  '1/2-x,1/2-y,z'
  '1/2+y,1/2+x,1/2+z'
  '1/2-y,1/2-x,1/2-z'
  '-y,1/2+x,-z'
  'y,1/2-x,z'
  '-x,1/2+y,1/2+z'
  'x,1/2-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_occupancy
Si1  -0.25000   0.25000   0.00000   1.00000
Si2  -0.18083   0.04058   0.87117   1.00000
Si3  -0.08275  -0.15068   0.36481   1.00000
Ca1  -0.25000   0.25000   0.25000   1.00000
Ca2  -0.18903   0.04377   0.37959   1.00000
Ca3  -0.10024  -0.17980   0.88584   1.00000
CaC  -0.25000  -0.25000   0.13959   1.00000
FeB  -0.25000  -0.25000   0.04842   1.00000
Al  -0.11252   0.12111   0.12645   0.73000
Mg  -0.11252   0.12111   0.12645   0.17000
Fe  -0.11252   0.12111   0.12645   0.06000
Ti  -0.11252   0.12111   0.12645   0.04000
AlA   0.00000   0.00000   0.00000   1.00000
O1  -0.22031   0.17320   0.08583   1.00000
O2  -0.11715   0.15951   0.27837   1.00000
O3  -0.04932   0.22170   0.07689   1.00000
O4  -0.06174   0.10611   0.47074   1.00000
O5  -0.16955   0.01587   0.17879   1.00000
O6  -0.11777  -0.27110   0.05877   1.00000
O7   0.05603   0.17329   0.32195   1.00000
O8  -0.06090  -0.09017   0.06540   1.00000
O9  -0.14406  -0.14406   0.25000   1.00000
O10  -0.25000  -0.25000   0.86066   1.00000
O-H  -0.00441   0.06214   0.13594   1.00000
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
Si1 0.00563 0.00563 0.00993 0.00000 0.00000 0.00000
Si2 0.00502 0.00612 0.00873 0.00012 -0.00028 -0.00065
Si3 0.00979 0.00526 0.00908 0.00061 0.00046 -0.00028
Ca1 0.00991 0.00575 0.00859 0.00000 0.00000 0.00000
Ca2 0.00453 0.00722 0.00725 0.00061 -0.00046 0.00009
Ca3 0.00893 0.00808 0.01958 -0.00257 -0.00455 0.00204
CaC 0.00392 0.00392 0.01923 0.00000 0.00000 0.00000
FeB 0.00551 0.00551 0.06409 0.00000 0.00000 0.00000
Al 0.00587 0.00575 0.00923 0.00012 0.00102 -0.00019
Mg 0.00587 0.00575 0.00923 0.00012 0.00102 -0.00019
Fe 0.00587 0.00575 0.00923 0.00012 0.00102 -0.00019
Ti 0.00587 0.00575 0.00923 0.00012 0.00102 -0.00019
AlA 0.00587 0.00636 0.01042 0.00037 -0.00009 -0.00037
O1 0.01053 0.00539 0.00923 -0.00024 -0.00074 -0.00111
O2 0.00747 0.00881 0.01261 -0.00110 -0.00251 0.00074
O3 0.00930 0.00673 0.01014 0.00037 0.00009 -0.00056
O4 0.00881 0.00514 0.01099 -0.00024 -0.00186 0.00093
O5 0.00893 0.01224 0.01155 -0.00355 0.00232 0.00102
O6 0.02105 0.00930 0.01599 -0.00465 0.00316 -0.00390
O7 0.00624 0.01187 0.01528 0.00147 -0.00037 0.00139
O8 0.00575 0.00685 0.01500 -0.00098 0.00446 -0.00149
O9 0.01248 0.01248 0.00754 -0.00208 -0.00204 0.00195
O10 0.00526 0.00526 0.08655 0.00000 0.00000 0.00000
O-H 0.00649 0.00600 0.00796 0.00086 0.00009 0.00111