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: neutron data, 15 K
;
_database_code_amcsd 0005516
_chemical_formula_sum 'Si18 Ca19 Fe2.68 Al11.04 B2.72 H8 O78.86'
_cell_length_a 15.725
_cell_length_b 15.725
_cell_length_c 11.716
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2897.081
_exptl_crystal_density_diffrn      3.455
_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   0.00510
SiZ2  -0.17861   0.04330   0.87219   1.00000   0.00860
SiZ3  -0.08392  -0.15005   0.36464   1.00000   0.00490
CaX1   0.75000   0.25000   0.25000   1.00000   0.00850
CaX2  -0.19057   0.04537   0.38016   1.00000   0.00900
CaX3  -0.10175  -0.17934   0.89736   1.00000   0.02010
CaX4   0.75000   0.75000   0.14270   0.50000   0.01700
FeY1   0.75000   0.75000   0.05880   0.50000   0.01680
AlY2   0.00000   0.00000   0.00000   1.00000   0.00030
AlY3  -0.11174   0.12042   0.12844   0.79000   0.00350
FeY3  -0.11174   0.12042   0.12844   0.21000   0.00350
BT1   0.05207   0.05207   0.25000   0.43000   0.03300
AlT1   0.05207   0.05207   0.25000   0.18000   0.03300
BT2   0.25000   0.25000   0.25000   1.00000   0.01700
H1   0.46030   0.48730   0.30320   1.00000   0.06500
O1  -0.22023   0.17287   0.08453   1.00000   0.00870
O2  -0.12103   0.16090   0.28337   1.00000   0.01180
O3  -0.04198   0.22508   0.07781   1.00000   0.01150
O4  -0.06153   0.10423   0.47154   1.00000   0.00860
O5  -0.17154   0.01172   0.18009   1.00000   0.00910
O6  -0.12085  -0.27678   0.05290   1.00000   0.01130
O7a   0.05546   0.17608   0.31925   0.43000   0.00710
O7b   0.04553   0.14752   0.30690   0.57000   0.01320
O8  -0.06027  -0.09210   0.06682   1.00000   0.00770
O9  -0.14627  -0.14627   0.25000   1.00000   0.00870
O10   0.75000   0.75000   0.86801   0.55000   0.02200
O11  -0.00124   0.05765   0.14630   1.00000   0.02130
O12   0.17532   0.22656   0.29539   0.22000   0.05900