data_global
_chemical_name_mineral 'Vesuvianite'
loop_
_publ_author_name
'Groat L A'
'Evans R J'
'Cempirek J'
'McCammon C'
'Houzar S'
_journal_name_full 'American Mineralogist'
_journal_volume 98 
_journal_year 2013
_journal_page_first 1330
_journal_page_last 1337
_publ_section_title
;
 Fe-rich and As-bearing vesuvianite and wiluite from Kozlov, Czech Republic
;
_database_code_amcsd 0019914
_chemical_formula_sum 'Ca18.696 Fe4.36 Al8.759 As.416 Si17.769 B2.604 O79.048'
_cell_length_a 15.7250
_cell_length_b 15.7250
_cell_length_c 11.7736
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2911.324
_exptl_crystal_density_diffrn      3.482
_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
CaX1   0.75000   0.25000   0.25000   1.00000   0.01067
CaX2   0.80992   0.04456   0.37968   1.00000   0.01080
CaX3   0.89867  -0.17887   0.89420   0.96200   0.01983
FeX3   0.89867  -0.17887   0.89420   0.03800   0.01983
CaX4   0.75000   0.75000   0.14375   0.50000   0.01160
FeY1   0.75000   0.75000   0.05348   0.50000   0.01950
AlY2   0.00000   0.00000   0.00000   0.95380   0.01053
AsY2   0.00000   0.00000   0.00000   0.04620   0.01053
AlY3   0.88820   0.12073   0.12770   0.61800   0.00941
FeY3   0.88820   0.12073   0.12770   0.38200   0.00941
SiZ1   0.75000   0.25000   0.00000   1.00000   0.00791
SiZ2   0.82162   0.04056   0.87099   0.97110   0.00994
AsZ2   0.82162   0.04056   0.87099   0.02890   0.00994
SiZ3   0.91603   0.84973   0.36435   1.00000   0.00874
BT1   0.05370   0.05370   0.25000   0.42600   0.02350
BT2   0.25000   0.25000   0.25000   0.90000   0.03800
O1   0.77864   0.17274   0.08478   1.00000   0.01060
O2   0.88004   0.16113   0.28361   1.00000   0.01200
O3   0.95692   0.22493   0.07672   1.00000   0.01470
O4   0.93910   0.10456   0.47001   1.00000   0.01120
O5   0.82861   0.01162   0.18043   1.00000   0.01130
O6   0.87975   0.72413   0.05417   1.00000   0.01500
O7A   0.82370   0.94460   0.82100   0.61000   0.01590
O7B   0.85380   0.95300   0.80440   0.39000   0.01900
O8   0.93977   0.90858   0.06781   1.00000   0.01080
O9   0.85388   0.85388   0.25000   1.00000   0.01120
O10   0.75000   0.75000   0.86090   0.82000   0.03920
O11  -0.00083   0.05937   0.14106   1.00000   0.01490
O12A   0.18500   0.22640   0.30700   0.08100   0.03600
O12B   0.15170   0.21490   0.28080   0.09500   0.03200