data_global
_chemical_name_mineral 'Vesuvianite'
loop_
_publ_author_name
'Ohkawa M'
'Yoshiasa A'
'Takeno S'
_journal_name_full 'American Mineralogist'
_journal_volume 77 
_journal_year 1992
_journal_page_first 945
_journal_page_last 953
_publ_section_title
;
 Crystal chemistry of vesuvianite: Site preferences of square-pyramidal
 coordinated sites
 sample #3 from Jinmu
;
_database_code_amcsd 0001539
_chemical_formula_sum 'Ca9.5 Fe1.02 Al5.48 Si9 O35.93 (F3.07 H1.93)'
_cell_length_a 15.583
_cell_length_b 15.583
_cell_length_c 11.801
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2865.635
_exptl_crystal_density_diffrn      3.415
_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
Ca1  -0.25000   0.25000   0.25000   1.00000
Ca2  -0.18930   0.04410   0.37950   1.00000
Ca3  -0.10030  -0.17960   0.88840   1.00000
CaC   0.75000   0.75000   0.14100   0.50000
FeB   0.75000   0.75000   0.05550   0.50000
Al  -0.11230   0.12090   0.12670   0.87000
Fe  -0.11230   0.12090   0.12670   0.13000
AlA   0.00000   0.00000   0.00000   1.00000
Si1   0.75000   0.25000   0.00000   1.00000
Si2  -0.18060   0.04070   0.87110   1.00000
Si3  -0.08270  -0.15060   0.36450   1.00000
O1  -0.22000   0.17280   0.08620   1.00000
O2  -0.11750   0.15980   0.27920   1.00000
O3  -0.04810   0.22190   0.07620   1.00000
O4  -0.06190   0.10640   0.46990   1.00000
O5  -0.17030   0.01500   0.17940   1.00000
O6  -0.11790  -0.27200   0.05830   1.00000
O7   0.05570   0.17260   0.32060   1.00000
O8  -0.06080  -0.09060   0.06640   1.00000
O9  -0.14470  -0.14470   0.25000   1.00000
O-H10   0.75000   0.75000   0.86250   0.09000
F10   0.75000   0.75000   0.86250   0.91000
O-H11  -0.00350   0.06160   0.13600   0.46000
F11  -0.00350   0.06160   0.13600   0.54000