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 #1 from Sauland
;
_database_code_amcsd 0001537
_chemical_formula_sum 'Ca9.5 Cu.26 Mg.8 Al5.44 Si9 O36.3 (F2.7 H2.3)'
_cell_length_a 15.517
_cell_length_b 15.517
_cell_length_c 11.781
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2836.597
_exptl_crystal_density_diffrn      3.397
_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   0.75000   0.25000   0.25000   1.00000
Ca2  -0.18910   0.04430   0.37950   1.00000
Ca3  -0.10150  -0.18020   0.88820   1.00000
CaC   0.75000   0.75000   0.14280   0.50000
CuB   0.75000   0.75000   0.05430   0.26000
MgB   0.75000   0.75000   0.05430   0.24000
Mg  -0.11240   0.12110   0.12650   0.14000
Al  -0.11240   0.12110   0.12650   0.86000
AlA   0.00000   0.00000   0.00000   1.00000
Si1   0.75000   0.25000   0.00000   1.00000
Si2  -0.18100   0.04060   0.87090   1.00000
Si3  -0.08310  -0.15080   0.36480   1.00000
O1  -0.21890   0.17260   0.08580   1.00000
O2  -0.11680   0.15930   0.27840   1.00000
O3  -0.04890   0.22150   0.07670   1.00000
O4  -0.06190   0.10650   0.47070   1.00000
O5  -0.17010   0.01530   0.17800   1.00000
O6  -0.11890  -0.27160   0.05860   1.00000
O7   0.05610   0.17330   0.32120   1.00000
O8  -0.06060  -0.09080   0.06630   1.00000
O9  -0.14470  -0.14470   0.25000   1.00000
O-H10   0.75000   0.75000   0.86760   0.42000
F10   0.75000   0.75000   0.86760   0.58000
O-H11  -0.00460   0.06250   0.13620   0.47000
F11  -0.00460   0.06250   0.13620   0.53000