data_global
_chemical_name_mineral 'Schorl'
loop_
_publ_author_name
'Foit F F'
_journal_name_full 'American Mineralogist'
_journal_volume 74 
_journal_year 1989
_journal_page_first 422
_journal_page_last 431
_publ_section_title
;
 Crystal chemistry of alkali-deficient schorl and tourmaline structural
 relationships
;
_database_code_amcsd 0001229
_chemical_compound_source 'Jack Creek deposit, near Basin, Montana, USA'
_chemical_formula_sum 'Na.55 Fe1.761 Al7.029 Mg.33 Ti.018 Si5.862 B3 O30.86 F.14 H3.38'
_cell_length_a 15.963
_cell_length_b 15.963
_cell_length_c 7.148
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1577.408
_exptl_crystal_density_diffrn      3.178
_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   0.22150   0.55000 ?
FeY   0.12292   0.06146   0.62970   0.58700 ?
AlY   0.12292   0.06146   0.62970   0.29700 ?
MgY   0.12292   0.06146   0.62970   0.11000 ?
TiY   0.12292   0.06146   0.62970   0.00600 ?
AlZ   0.29800   0.26134   0.60940   1.00000 ?
SiT   0.19180   0.18981   0.00000   0.97700 ?
AlT   0.19180   0.18981   0.00000   0.02300 ?
B   0.11010   0.22020   0.45350   1.00000 ?
O1   0.00000   0.00000   0.77710   0.48000 ?
O-H1   0.00000   0.00000   0.77710   0.38000 ?
F1   0.00000   0.00000   0.77710   0.14000 ?
O2   0.06166   0.12332   0.48710   1.00000 ?
O3   0.26660   0.13330   0.50830   1.00000 ?
O4   0.09380   0.18760   0.06940   1.00000 ?
O5   0.18770   0.09385   0.09220   1.00000 ?
O6   0.19710   0.18670   0.77540   1.00000 ?
O7   0.28540   0.28601   0.07830   1.00000 ?
O8   0.20990   0.27060   0.43970   1.00000 ?
H3   0.26800   0.13400   0.39800   1.00000   0.04700
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
NaX 0.02680 0.02680 0.02070 0.01340 0.00000 0.00000
FeY 0.00730 0.00440 0.01250 0.00365 -0.00390 -0.00195
AlY 0.02400 0.02370 0.00830 0.01200 0.00360 0.00180
MgY 0.02400 0.02370 0.00830 0.01200 0.00360 0.00180
TiY 0.02400 0.02370 0.00830 0.01200 0.00360 0.00180
AlZ 0.00490 0.00560 0.00470 0.00260 -0.00020 0.00070
SiT 0.00550 0.00560 0.00600 0.00260 -0.00020 -0.00060
AlT 0.00550 0.00560 0.00600 0.00260 -0.00020 -0.00060
B 0.00720 0.00930 0.00850 0.00465 0.00000 0.00000
O1 0.03390 0.03390 0.01070 0.01695 0.00000 0.00000
O-H1 0.03390 0.03390 0.01070 0.01695 0.00000 0.00000
F1 0.03390 0.03390 0.01070 0.01695 0.00000 0.00000
O2 0.02170 0.00860 0.01010 0.00430 0.00035 0.00070
O3 0.02220 0.11990 0.00740 0.01110 0.00070 0.00035
O4 0.00810 0.01590 0.01040 0.00795 -0.00030 -0.00060
O5 0.01530 0.00870 0.01050 0.00765 0.00100 0.00050
O6 0.01060 0.01050 0.00530 0.00490 -0.00020 -0.00060
O7 0.00790 0.00720 0.00810 0.00220 0.00030 -0.00110
O8 0.00680 0.01160 0.01070 0.00480 0.00080 0.00200