data_9004083
_chemical_name '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
;
_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
_symmetry_space_group_name_H-M 'P 4/n n c'
loop_
_symmetry_equiv_pos_as_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