data_global
_chemical_name_mineral 'Vesuvianite'
loop_
_publ_author_name
'Groat L A'
'Hawthorne F C'
'Lager G A'
'Schultz A J'
'Ercit T S'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 34 
_journal_year 1996
_journal_page_first 1059
_journal_page_last 1070
_publ_section_title
;
 X-ray and neutron crystal-structure refinements of a boron-bearing vesuvianite
 Sample: X-ray data, 298 K
;
_database_code_amcsd 0005515
_chemical_formula_sum 'Si18 Ca19 Fe2.68 Al11.04 B2.72 O78.8'
_cell_length_a 15.736
_cell_length_b 15.736
_cell_length_c 11.720
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2902.127
_exptl_crystal_density_diffrn      3.438
_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
_atom_site_U_iso_or_equiv
SiZ1   0.75000   0.25000   0.00000   1.00000   0.01010
SiZ2  -0.17845   0.04337   0.87235   1.00000   0.01280
SiZ3  -0.08377  -0.14983   0.36469   1.00000   0.01000
CaX1   0.75000   0.25000   0.25000   1.00000   0.01190
CaX2  -0.19065   0.04532   0.37977   1.00000   0.01170
CaX3  -0.10155  -0.17959   0.89776   1.00000   0.01930
CaX4   0.75000   0.75000   0.14400   0.50000   0.01480
FeY1   0.75000   0.75000   0.05950   0.50000   0.01810
AlY2   0.00000   0.00000   0.00000   1.00000   0.00860
AlY3  -0.11154   0.12045   0.12800   0.79000   0.00930
FeY3  -0.11154   0.12045   0.12800   0.21000   0.00930
BT1   0.05290   0.05290   0.25000   0.43000   0.01000
AlT1   0.05290   0.05290   0.25000   0.18000   0.01000
BT2   0.25000   0.25000   0.25000   1.00000   0.01000
O1  -0.21990   0.17300   0.08490   1.00000   0.01310
O2  -0.12110   0.16080   0.28330   1.00000   0.01530
O3  -0.04180   0.22510   0.07750   1.00000   0.01530
O4  -0.06170   0.10450   0.47110   1.00000   0.01330
O5  -0.17160   0.01120   0.17960   1.00000   0.01380
O6  -0.12100  -0.27700   0.05370   1.00000   0.01700
O7a   0.05610   0.17460   0.32010   0.47000   0.01700
O7b   0.04380   0.14720   0.30720   0.53000   0.01700
O8  -0.06060  -0.09180   0.06740   1.00000   0.01110
O9  -0.14600  -0.14600   0.25000   1.00000   0.01380
O10   0.75000   0.75000   0.86470   0.60000   0.05800
O11  -0.00140   0.05800   0.14510   1.00000   0.01930
O12   0.17800   0.27350   0.20400   0.20000   0.01200