data_global
_chemical_name_mineral 'Fluor-schorl'
loop_
_publ_author_name
'Ertl A'
'Kolitsch U'
'Dyar M D'
'Hughes J M'
'Rossman G R'
'Pieczka A'
'Henry D J'
'Pezzotta F'
'Prowatke S'
'Lengauer C L'
'Korner W'
'Brandstatter F'
'Francis C A'
'Prem M'
'Tillmanns E'
_journal_name_full 'American Mineralogist'
_journal_volume 97 
_journal_year 2012
_journal_page_first 1402
_journal_page_last 1416
_publ_section_title
;
 Limitations of Fe2+ and Mn2+ site occupancy in tourmaline:
 Evidence from Fe2+ - and Mn2+ -rich tourmaline
 Note: sample bls1
;
_database_code_amcsd 0019249
_chemical_compound_source 'Blocherleitengraben, Lower Austria'
_chemical_formula_sum '(Na.94 Ca.06) (Al5.295 Fe3.705) Si6 B3 O30.7 F.3 H3.23'
_cell_length_a 16.0393
_cell_length_b 16.0393
_cell_length_c 7.2536
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1616.051
_exptl_crystal_density_diffrn      3.313
_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   0.94000   0.02320
CaX   0.00000   0.00000   0.75000   0.06000   0.02320
AlY   0.87678   0.93839   0.33930   0.17100   0.01064
FeY   0.87678   0.93839   0.33930   0.82900   0.01064
AlZ   0.70130   0.73828   0.36190   0.79700   0.00771
FeZ   0.70130   0.73828   0.36190   0.20300   0.00771
SiT   0.80868   0.81039   0.97320   1.00000   0.00755
B   0.88976   0.77952   0.51940   1.00000   0.01020
O1   0.00000   0.00000   0.18950   0.47000   0.02190
O-H1   0.00000   0.00000   0.18950   0.23000   0.02190
F1   0.00000   0.00000   0.18950   0.30000   0.02190
O2   0.93852   0.87704   0.49190   1.00000   0.01440
O3   0.73317   0.86659   0.46140   1.00000   0.01710
O4   0.90743   0.81485   0.90470   1.00000   0.01300
O5   0.81543   0.90772   0.88400   1.00000   0.01300
O6   0.80337   0.81272   0.19450   1.00000   0.01157
O7   0.71602   0.71574   0.89390   1.00000   0.01232
O8   0.79074   0.72986   0.53170   1.00000   0.01500
H3   0.73000   0.86500   0.58300   1.00000   0.08100
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 0.02230 0.02230 0.02520 0.01110 0.00000 0.00000
CaX 0.02230 0.02230 0.02520 0.01110 0.00000 0.00000
AlY 0.01091 0.00810 0.01386 0.00546 -0.00379 -0.00189
FeY 0.01091 0.00810 0.01386 0.00546 -0.00379 -0.00189
AlZ 0.00729 0.00751 0.00779 0.00330 4.00000 0.00052
FeZ 0.00729 0.00751 0.00779 0.00330 4.00000 0.00052
SiT 0.00706 0.00672 0.00890 0.00349 -0.00056 -0.00061
B 0.01020 0.00960 0.01070 0.00480 0.00070 0.00140
O1 0.02580 0.02580 0.01410 0.01290 0.00000 0.00000
O-H1 0.02580 0.02580 0.01410 0.01290 0.00000 0.00000
F1 0.02580 0.02580 0.01410 0.01290 0.00000 0.00000
O2 0.01640 0.00920 0.01510 0.00460 0.00030 0.00070
O3 0.02550 0.01850 0.00980 0.01270 0.00310 0.00150
O4 0.01070 0.01860 0.01220 0.00930 -0.00070 -0.00140
O5 0.01870 0.01050 0.01260 0.00940 0.00150 0.00080
O6 0.01300 0.01280 0.00920 0.00660 -0.00060 -0.00090
O7 0.01140 0.00940 0.01360 0.00320 -0.00350 -0.00120
O8 0.00880 0.01400 0.02240 0.00580 0.00110 0.00240