data_global
_chemical_name_mineral 'Schorl'
loop_
_publ_author_name
'Bosi F'
'Andreozzi G B'
'Federico M'
'Graziani G'
'Lucchesi S'
_journal_name_full 'American Mineralogist'
_journal_volume 90 
_journal_year 2005
_journal_page_first 1784
_journal_page_last 1792
_publ_section_title
;
 Crystal chemistry of the elbaite-schorl series
 Sample: L4d
;
_database_code_amcsd 0003959
_chemical_compound_source 'Cruziero pegmatite, Minas Gerais, Brazil'
_chemical_formula_sum 'Ca.022 Na.556 K.007 Ti.019 Al6.904 Fe1.981 Mn.043 Mg.137 Zn.033 B3 Si5.883 F.201 O30.799 H3.347'
_cell_length_a 15.9768
_cell_length_b 15.9768
_cell_length_c 7.1534
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1581.331
_exptl_crystal_density_diffrn      3.205
_symmetry_space_group_name_H-M 'R 3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  '-y,-x,z'
  '2/3-y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  '-x+y,y,z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+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
CaX   0.00000   0.00000   0.22648   0.02200   0.02280
NaX   0.00000   0.00000   0.22648   0.55600   0.02280
KX   0.00000   0.00000   0.22648   0.00700   0.02280
TiY   0.12429   0.06214   0.62778   0.00630   0.00759
AlY   0.12429   0.06214   0.62778   0.35570   0.00759
Fe3+Y   0.12429   0.06214   0.62778   0.13470   0.00759
Fe2+Y   0.12429   0.06214   0.62778   0.44200   0.00759
MnY   0.12429   0.06214   0.62778   0.01430   0.00759
MgY   0.12429   0.06214   0.62778   0.03570   0.00759
ZnY   0.12429   0.06214   0.62778   0.01100   0.00759
AlZ   0.29840   0.26155   0.61057   0.95330   0.00447
Fe3Z   0.29840   0.26155   0.61057   0.04170   0.00447
FeZ   0.29840   0.26155   0.61057   0.00020   0.00447
MgZ   0.29840   0.26155   0.61057   0.00500   0.00447
B   0.11032   0.22064   0.45469   1.00000   0.00520
SiT   0.19196   0.18992   0.00000   0.98050   0.00387
AlT   0.19196   0.18992   0.00000   0.01950   0.00387
F1W   0.00000   0.00000   0.78056   0.20100   0.03900
O-H1W   0.00000   0.00000   0.78056   0.34700   0.03900
O1   0.00000   0.00000   0.78056   0.45200   0.03900
O2   0.06170   0.12340   0.48699   1.00000   0.01460
O3V   0.26807   0.13404   0.50941   1.00000   0.01110
O4   0.09342   0.18684   0.06841   1.00000   0.00840
O5   0.18750   0.09375   0.09164   1.00000   0.00860
O6   0.19789   0.18741   0.77562   1.00000   0.00700
O7   0.28522   0.28575   0.07907   1.00000   0.00640
O8   0.20983   0.27073   0.44069   1.00000   0.00790
H3   0.25400   0.12700   0.38600   1.00000   0.09000