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: #1 Great Slave Lake
;
_database_code_amcsd 0005100
_chemical_formula_sum 'Si9 Ca9.46 Fe1.098 Al5.5 O37.44 (F1.56 H2.44)'
_cell_length_a 15.516
_cell_length_b 15.516
_cell_length_c 11.769
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2833.343
_exptl_crystal_density_diffrn      3.453
_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  -0.18095   0.04039   0.87113   1.00000
Si3  -0.08263  -0.15099   0.36485   1.00000
Ca1  -0.25000   0.25000   0.25000   1.00000
Ca2  -0.18893   0.04379   0.37938   1.00000
Ca3  -0.10047  -0.17982   0.88629   1.00000
CaC  -0.25000  -0.25000   0.14092   0.46000
FeC  -0.25000  -0.25000   0.14092   0.04000
FeB  -0.25000  -0.25000   0.05702   0.55800
Al  -0.11319   0.12107   0.12631   0.87600
Fe  -0.11319   0.12107   0.12631   0.12400
AlA   0.00000   0.00000   0.00000   0.99800
FeA   0.00000   0.00000   0.00000   0.00200
O1  -0.22040   0.17294   0.08628   1.00000
O2  -0.11681   0.15987   0.27910   1.00000
O3  -0.04907   0.22158   0.07539   1.00000
O4  -0.06169   0.10677   0.47056   1.00000
O5  -0.16969   0.01546   0.17907   1.00000
O6  -0.11719  -0.27076   0.05942   1.00000
O7   0.05622   0.17440   0.32233   1.00000
O8  -0.06063  -0.09039   0.06656   1.00000
O9  -0.14457  -0.14457   0.25000   1.00000
O10  -0.25000  -0.25000   0.86625   1.00000
O-H  -0.00425   0.06216   0.13628   0.61000
F  -0.00425   0.06216   0.13628   0.39000
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 0.00756 0.00756 0.00589 0.00000 0.00000 0.00000
Si2 0.00561 0.00561 0.00603 -0.00012 -0.00037 0.00065
Si3 0.01049 0.00451 0.00632 0.00049 0.00000 -0.00028
Ca1 0.01549 0.00817 0.00442 0.00000 0.00000 0.00000
Ca2 0.00671 0.00866 0.00639 0.00073 -0.00065 0.00000
Ca3 0.00951 0.00829 0.01488 0.00195 -0.00407 -0.00148
CaC 0.01329 0.01329 0.01516 0.00000 0.00000 0.00000
FeC 0.01329 0.01329 0.01516 0.00000 0.00000 0.00000
FeB 0.00756 0.00756 0.06035 0.00000 0.00000 0.00000
Al 0.00781 0.00817 0.00786 -0.00037 0.00083 -0.00019
Fe 0.00781 0.00817 0.00786 -0.00037 0.00083 -0.00019
AlA 0.00524 0.00524 0.00828 0.00159 -0.00009 0.00009
FeA 0.00524 0.00524 0.00828 0.00159 -0.00009 0.00009
O1 0.01488 0.00890 0.00828 -0.00122 -0.00028 0.00074
O2 0.00951 0.01207 0.01165 -0.00366 -0.00333 0.00056
O3 0.01085 0.00854 0.00849 0.00000 0.00157 -0.00148
O4 0.01037 0.00988 0.01053 -0.00049 -0.00259 0.00370
O5 0.01061 0.01610 0.00968 0.00549 -0.00019 0.00065
O6 0.02439 0.01110 0.01326 0.00415 0.00268 0.00435
O7 0.00890 0.01281 0.01319 0.00134 0.00028 0.00046
O8 0.00878 0.00951 0.01242 -0.00037 0.00268 0.00157
O9 0.01634 0.01634 0.00681 -0.00695 -0.00222 0.00222
O10 0.01354 0.01354 0.02961 0.00000 0.00000 0.00000
O-H 0.00903 0.01073 0.00653 -0.00159 -0.00176 -0.00065
F 0.00903 0.01073 0.00653 -0.00159 -0.00176 -0.00065