data_global
_chemical_name_mineral 'Schorl'
loop_
_publ_author_name
'Grice J D'
'Ercit T S'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_volume 165 
_journal_year 1993
_journal_page_first 245
_journal_page_last 266
_publ_section_title
;
 Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula
 Sample: Schorl CROSS
;
_database_code_amcsd 0018786
_chemical_compound_source 'Cross Lake, Manitoba, Canada'
_chemical_formula_sum 'Na.49 Fe2.106 Al6.393 Li.09 Mg.171 Mn.081 Zn.159 Si5.898 B3.102 O31 H3.65'
_cell_length_a 15.972
_cell_length_b 15.972
_cell_length_c 7.160
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1581.839
_exptl_crystal_density_diffrn      3.212
_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   0.22570   0.49000   0.02980
Fe2Y   0.12304   0.06152   0.62990   0.62600   0.00960
AlY   0.12304   0.06152   0.62990   0.20700   0.00960
LiY   0.12304   0.06152   0.62990   0.03000   0.00960
MgY   0.12304   0.06152   0.62990   0.05700   0.00960
MnY   0.12304   0.06152   0.62990   0.02700   0.00960
ZnY   0.12304   0.06152   0.62990   0.05300   0.00960
AlZ   0.29827   0.26162   0.61050   0.96200   0.00540
FeZ   0.29827   0.26162   0.61050   0.03800   0.00540
SiT   0.19178   0.18989   0.00000   0.98300   0.00490
BT   0.19178   0.18989   0.00000   0.01700   0.00490
B   0.11020   0.22040   0.45380   1.00000   0.00820
O-H1   0.00000   0.00000   0.78090   0.65000   0.03280
O1   0.00000   0.00000   0.78090   0.35000   0.03280
O2   0.06181   0.12362   0.48400   1.00000   0.01420
O3   0.26820   0.13410   0.51090   1.00000   0.01210
O4   0.09328   0.18656   0.06820   1.00000   0.00920
O5   0.18662   0.09331   0.09010   1.00000   0.00920
O6   0.19770   0.18760   0.77590   1.00000   0.00860
O7   0.28500   0.28540   0.07850   1.00000   0.00810
O8   0.20980   0.27070   0.44080   1.00000   0.00950
H3   0.26400   0.13200   0.41600   1.00000   0.01000