data_global
_chemical_name_mineral 'Shorl'
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: Shorl 49356
;
_database_code_amcsd 0018785
_chemical_compound_source 'York River, Hastings Co., Ontario, Canada'
_chemical_formula_sum 'Na.96 Fe1.939 Al6.24 Mg.7 Li.021 Ti.208 Si5.802 B3.09 O30.81 F.19 H3.41'
_cell_length_a 15.990
_cell_length_b 15.990
_cell_length_c 7.195
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1593.156
_exptl_crystal_density_diffrn      3.196
_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   0.23070   0.96000   0.03010
Fe2Y   0.12374   0.06187   0.63260   0.63300   0.00810
AlY   0.12374   0.06187   0.63260   0.21000   0.00810
MgY   0.12374   0.06187   0.63260   0.15000   0.00810
LiY   0.12374   0.06187   0.63260   0.00700   0.00810
AlZ   0.29846   0.26179   0.61110   0.93500   0.00480
Fe2Z   0.29846   0.26179   0.61110   0.00670   0.00480
MgZ   0.29846   0.26179   0.61110   0.04160   0.00480
TiZ   0.29846   0.26179   0.61110   0.01670   0.00480
SiT   0.19184   0.18998   0.00000   0.96700   0.00480
BT   0.19184   0.18998   0.00000   0.01500   0.00480
TiT   0.19184   0.18998   0.00000   0.01800   0.00480
B   0.11020   0.22040   0.45420   1.00000   0.00720
O-H1   0.00000   0.00000   0.77840   0.41000   0.02460
F1   0.00000   0.00000   0.77840   0.19000   0.02460
O1   0.00000   0.00000   0.77840   0.40000   0.02460
O2   0.06152   0.12304   0.48360   1.00000   0.01170
O3   0.26740   0.13370   0.51140   1.00000   0.01310
O4   0.09285   0.18570   0.06860   1.00000   0.00970
O5   0.18510   0.09255   0.09060   1.00000   0.00950
O6   0.19710   0.18710   0.77620   1.00000   0.00850
O7   0.28510   0.28520   0.07880   1.00000   0.00850
O8   0.20950   0.27010   0.44120   1.00000   0.00950
H3   0.26000   0.13000   0.41500   1.00000   0.01000