data_global
_chemical_name_mineral 'Schorl'
loop_
_publ_author_name
'Ertl A'
'Schuster R'
'Hughes J M'
'Ludwig T'
'Meyer H-P'
'Finger F'
'Dyar M D'
'Ruschel K'
'Rossman G R'
'Klotzli U'
'Brandstatter F'
'Lengauer C L'
'Tillmanns E'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 24 
_journal_year 2012
_journal_page_first 695
_journal_page_last 715
_publ_section_title
;
 Li-bearing tourmalines in Variscan granitic pegmatites
 from the Moldanubian nappes, Lower Austria
 Note: Sample MASR
;
_database_code_amcsd 0019401
_chemical_compound_source 'Maigen, Moldanubian nappes, Lower Austria'
_chemical_formula_sum 'Na.61 Ca.01 K.01 Fe3.258 Al7.872 Mg.318 Ti.24 Mn.222 Zn.078 Li.06 Si5.652 B3 O39.74 F.26 H3.74'
_cell_length_a 15.9783
_cell_length_b 15.9783
_cell_length_c 7.1507
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1581.031
_exptl_crystal_density_diffrn      4.039
_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
NaX   0.00000   0.00000   0.75000   0.61000   0.02770
CaX   0.00000   0.00000   0.75000   0.01000   0.02770
KX   0.00000   0.00000   0.75000   0.01000   0.02770
Fe2+Y   0.12436  -0.06218   0.34676   0.49300   0.01050
AlY   0.12436  -0.06218   0.34676   0.29700   0.01050
MgY   0.12436  -0.06218   0.34676   0.04300   0.01050
Ti4+Y   0.12436  -0.06218   0.34676   0.04000   0.01050
Mn2+Y   0.12436  -0.06218   0.34676   0.03700   0.01050
Fe3+Y   0.12436  -0.06218   0.34676   0.01700   0.01050
ZnY   0.12436  -0.06218   0.34676   0.01300   0.01050
LiY   0.12436  -0.06218   0.34676   0.01000   0.01050
AlZ   0.29837   0.26159   0.36438   0.95700   0.00760
Fe3+Z   0.29837   0.26159   0.36438   0.03300   0.00760
MgZ   0.29837   0.26159   0.36438   0.01000   0.00760
SiT   0.19190   0.18991   0.02552   0.94200   0.00700
AlT   0.19190   0.18991   0.02552   0.05800   0.00700
B   0.11018   0.22036   0.47980   1.00000   0.00910
O-H1   0.00000   0.00000   0.19480   0.74000   0.03320
F1   0.00000   0.00000   0.19480   0.26000   0.03320
O2   0.06174  -0.12348   0.51190   1.00000   0.01740
O3   0.26750  -0.13375   0.46560   1.00000   0.01420
H3   0.26800   0.13400   0.58400   1.00000   0.06000
O4   0.09342  -0.18684   0.09390   1.00000   0.01200
O5   0.18750   0.09375   0.11700   1.00000   0.01210
O6   0.19775   0.18730   0.19950   1.00000   0.01050
O7   0.28539   0.28590   0.10430   1.00000   0.00970
O8   0.20985   0.27070   0.46560   1.00000   0.01130