data_global
_chemical_name_mineral 'Vesuvianite'
loop_
_publ_author_name
'Armbruster T'
'Gnos E'
_journal_name_full 'American Mineralogist'
_journal_volume 85 
_journal_year 2000
_journal_page_first 563
_journal_page_last 569
_publ_section_title
;
 P4/n and P4nc long-ranged ordering in low-temperature vesuvianites
 Sample: from Asbestos Quebec, Canada
;
_database_code_amcsd 0002420
_chemical_formula_sum 'Si9 Al5 Mg Ca9.88 O39 H4 Fe'
_cell_length_a 15.531
_cell_length_b 15.531
_cell_length_c 11.817
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2850.402
_exptl_crystal_density_diffrn      3.476
_symmetry_space_group_name_H-M 'P 4/n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+y,-x,-z'
  '1/2-y,x,z'
  '1/2+x,1/2+y,-z'
  '1/2-x,1/2-y,z'
  '-y,1/2+x,-z'
  'y,1/2-x,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
Si1a  -0.25000   0.25000   0.00000   1.00000   0.00671
Si1b  -0.25000   0.25000   0.50000   1.00000   0.00849
Si2a  -0.04040   0.31870   0.13000   1.00000   0.00697
Si2b  -0.04170   0.18010   0.37270   1.00000   0.00608
Si3a   0.08662   0.34900  -0.13390   1.00000   0.00709
Si3b   0.08040   0.15049   0.63670   1.00000   0.00671
Al1a   0.00000   0.00000   0.00000   1.00000   0.00697
Al1b  -0.50000   0.00000   0.50000   1.00000   0.00608
Al2a  -0.11350   0.12010   0.12540   0.50000   0.00785
Mg2a  -0.11350   0.12010   0.12540   0.50000   0.00785
Al2b  -0.38870   0.12250   0.37330   1.00000   0.00646
Ca1  -0.25000   0.25000   0.25010   0.88000   0.00798
Ca2a  -0.04524   0.18824  -0.11935   1.00000   0.00811
Ca2b   0.19023  -0.04298   0.62120   1.00000   0.00823
Ca3a   0.09914   0.17886   0.12047   1.00000   0.01292
Ca3b  -0.39629  -0.18512  -0.39542   1.00000   0.01241
O1a  -0.22130   0.17230   0.08630   1.00000   0.00773
O1b  -0.28160   0.17240   0.41440   1.00000   0.00887
O2a  -0.11730   0.33860   0.22350   1.00000   0.00785
O2b  -0.11750   0.15810   0.28130   1.00000   0.01001
O3a  -0.04780   0.22160   0.07620   1.00000   0.00836
O3b  -0.04890   0.27750   0.42460   1.00000   0.00861
O4a  -0.06180   0.39360   0.03240   1.00000   0.00836
O4b  -0.06240   0.10620   0.47230   1.00000   0.00836
O5a  -0.01070   0.32740  -0.17680   1.00000   0.01153
O5b  -0.01780   0.16820   0.68010   1.00000   0.00925
O6a   0.12490   0.27200  -0.05700   1.00000   0.01292
O6b   0.11460   0.22840   0.56210   1.00000   0.01216
O7a   0.05590   0.32550   0.18240   1.00000   0.01153
O7b   0.05560   0.17080   0.32660   1.00000   0.01039
O8a   0.09240   0.43890  -0.06470   1.00000   0.00849
O8b   0.08990   0.06090   0.56870   1.00000   0.00963
O9   0.14840   0.35850  -0.24950   1.00000   0.00975
O10a   0.25000   0.25000   0.12650   1.00000   0.01165
O10b  -0.25000  -0.25000  -0.35790   1.00000   0.01646
O11a  -0.00460   0.06030   0.13610   1.00000   0.01064
H11a  -0.01800   0.02700   0.20300   1.00000   0.03002
O11b  -0.49540   0.06270   0.36590   1.00000   0.01026
H11b  -0.52800   0.05400   0.31200   1.00000   0.03002
CaX*4a   0.25000   0.25000   0.65070   1.00000   0.00925
FeY*3a   0.25000   0.25000  -0.03290   1.00000   0.00874
CaX*4b   0.25000   0.25000  -0.14900   1.00000   0.01001
FeX*3b   0.25000   0.25000   0.53880   1.00000   0.01001