data_global
_chemical_name_mineral 'Oxy-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: L1v
;
_database_code_amcsd 0003960
_chemical_compound_source 'Cruziero pegmatite, Minas Gerais, Brazil'
_chemical_formula_sum 'Ca.048 Na.647 K.01 Ti.032 Al6.757 Fe2.03 Mn.032 Mg.251 Zn.026 Li.04 B3 Si5.831 F.201 O30.799 H3.367'
_cell_length_a 15.9825
_cell_length_b 15.9825
_cell_length_c 7.1596
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1583.831
_exptl_crystal_density_diffrn      3.209
_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   0.22594   0.04800   0.02090
NaX   0.00000   0.00000   0.22594   0.64700   0.02090
KX   0.00000   0.00000   0.22594   0.01000   0.02090
TiY   0.12452   0.06226   0.62843   0.01070   0.00786
AlY   0.12452   0.06226   0.62843   0.28830   0.00786
Fe3+Y   0.12452   0.06226   0.62843   0.24270   0.00786
Fe2+Y   0.12452   0.06226   0.62843   0.36230   0.00786
MnY   0.12452   0.06226   0.62843   0.01070   0.00786
MgY   0.12452   0.06226   0.62843   0.06300   0.00786
ZnY   0.12452   0.06226   0.62843   0.00870   0.00786
LiY   0.12452   0.06226   0.62843   0.01330   0.00786
AlZ   0.29850   0.26164   0.61093   0.95380   0.00480
Fe3Z   0.29850   0.26164   0.61093   0.03200   0.00480
FeZ   0.29850   0.26164   0.61093   0.00380   0.00480
MgZ   0.29850   0.26164   0.61093   0.01030   0.00480
B   0.11030   0.22060   0.45479   1.00000   0.00490
SiT   0.19200   0.18999   0.00000   0.97180   0.00399
AlT   0.19200   0.18999   0.00000   0.02820   0.00399
F1W   0.00000   0.00000   0.78131   0.20100   0.04200
O-H1W   0.00000   0.00000   0.78131   0.36700   0.04200
O1   0.00000   0.00000   0.78131   0.43200   0.04200
O2   0.06154   0.12308   0.48544   1.00000   0.01450
O3V   0.26866   0.13433   0.50964   1.00000   0.01090
O4   0.09317   0.18634   0.06864   1.00000   0.00880
O5   0.18676   0.09338   0.09128   1.00000   0.00890
O6   0.19794   0.18748   0.77573   1.00000   0.00700
O7   0.28533   0.28579   0.07946   1.00000   0.00640
O8   0.20979   0.27061   0.44096   1.00000   0.00780
H3   0.26100   0.13050   0.39400   1.00000   0.03000