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: L3h
;
_database_code_amcsd 0003957
_chemical_compound_source 'Cruziero pegmatite, Minas Gerais, Brazil'
_chemical_formula_sum 'Ca.036 Na.602 K.008 Ti.027 Al6.933 Fe1.908 Mn.098 Zn.047 Li.121 Mg.06 B3 Si5.834 F.235 O30.765 H3.303'
_cell_length_a 15.9784
_cell_length_b 15.9784
_cell_length_c 7.1495
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1580.785
_exptl_crystal_density_diffrn      3.207
_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   0.22524   0.03600   0.02400
NaX   0.00000   0.00000   0.22524   0.60200   0.02400
KX   0.00000   0.00000   0.22524   0.00800   0.02400
TiY   0.12441   0.06221   0.62765   0.00900   0.00850
AlY   0.12441   0.06221   0.62765   0.33370   0.00850
Fe3+Y   0.12441   0.06221   0.62765   0.18000   0.00850
Fe2+Y   0.12441   0.06221   0.62765   0.38830   0.00850
MnY   0.12441   0.06221   0.62765   0.03270   0.00850
ZnY   0.12441   0.06221   0.62765   0.01570   0.00850
LiY   0.12441   0.06221   0.62765   0.04030   0.00850
AlZ   0.29841   0.26156   0.61074   0.96100   0.00540
FeZ   0.29841   0.26156   0.61074   0.03380   0.00540
MgZ   0.29841   0.26156   0.61074   0.01000   0.00540
B   0.11023   0.22046   0.45497   1.00000   0.00620
SiT   0.19199   0.18992   0.00000   0.97230   0.00480
AlT   0.19199   0.18992   0.00000   0.02770   0.00480
F1W   0.00000   0.00000   0.78194   0.23500   0.05100
O-H1W   0.00000   0.00000   0.78194   0.30300   0.05100
O1   0.00000   0.00000   0.78194   0.46200   0.05100
O2   0.06164   0.12328   0.48594   1.00000   0.01590
O3V   0.26832   0.13416   0.50951   1.00000   0.01120
O4   0.09332   0.18664   0.06841   1.00000   0.00940
O5   0.18760   0.09380   0.09145   1.00000   0.00980
O6   0.19796   0.18744   0.77538   1.00000   0.00790
O7   0.28530   0.28592   0.07952   1.00000   0.00720
O8   0.20982   0.27070   0.44079   1.00000   0.00850
H3   0.24900   0.12450   0.36000   1.00000   0.06000