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 #4 from Chichibu
;
_database_code_amcsd 0001540
_chemical_formula_sum 'Ca9.5 Mg.26 Fe.36 Al5.88 Si9 O39 H5'
_cell_length_a 15.546
_cell_length_b 15.546
_cell_length_c 11.828
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2858.569
_exptl_crystal_density_diffrn      3.364
_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  -0.18920   0.04490   0.37940   1.00000
Ca3  -0.10130  -0.18210   0.89070   1.00000
CaC   0.75000   0.75000   0.14940   0.50000
MgB   0.75000   0.75000   0.03650   0.26000
FeB   0.75000   0.75000   0.03650   0.24000
Al  -0.11230   0.12110   0.12580   0.97000
Fe  -0.11230   0.12110   0.12580   0.03000
AlA   0.00000   0.00000   0.00000   1.00000
Si1   0.75000   0.25000   0.00000   1.00000
Si2  -0.18070   0.04170   0.87140   1.00000
Si3  -0.08390  -0.15070   0.36450   1.00000
O1  -0.22050   0.17270   0.08480   1.00000
O2  -0.11730   0.16030   0.27970   1.00000
O3  -0.04720   0.22250   0.07550   1.00000
O4  -0.06140   0.10560   0.46960   1.00000
O5  -0.17100   0.01330   0.17780   1.00000
O6  -0.12200  -0.27340   0.05730   1.00000
O7   0.05510   0.17050   0.32050   1.00000
O8  -0.06040  -0.09090   0.06710   1.00000
O9  -0.14470  -0.14470   0.25000   1.00000
O-H10   0.75000   0.75000   0.86570   1.00000
O-H11  -0.00350   0.06090   0.13630   1.00000