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 bls2
;
_database_code_amcsd 0019250
_chemical_compound_source 'Blocherleitengraben, Lower Austria'
_chemical_formula_sum '(Na.938 Ca.062) (Fe3.549 Al5.451) Si6 B3 O30.7 F.3 H3.23'
_cell_length_a 16.043
_cell_length_b 16.043
_cell_length_c 7.2470
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1615.325
_exptl_crystal_density_diffrn      3.301
_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   0.22140   0.93800   0.02330
CaX   0.00000   0.00000   0.22140   0.06200   0.02330
FeY   0.12338   0.06169   0.63190   0.81900   0.00889
AlY   0.12338   0.06169   0.63190   0.18100   0.00889
AlZ   0.29875   0.26174   0.60992   0.81800   0.00578
FeZ   0.29875   0.26174   0.60992   0.18200   0.00578
SiT   0.19142   0.18967  -0.00132   1.00000   0.00569
B   0.11031   0.22062   0.45290   1.00000   0.00800
O1   0.00000   0.00000   0.78190   0.47000   0.02370
O-H1   0.00000   0.00000   0.78190   0.23000   0.02370
F1   0.00000   0.00000   0.78190   0.30000   0.02370
O2   0.06156   0.12313   0.48000   1.00000   0.01270
O3   0.26778   0.13389   0.51011   1.00000   0.01480
O4   0.09269   0.18539   0.06750   1.00000   0.01073
O5   0.18477   0.09238   0.08793   1.00000   0.01057
O6   0.19673   0.18745   0.77711   1.00000   0.00945
O7   0.28411   0.28447   0.07804   1.00000   0.01003
O8   0.20933   0.27023   0.44032   1.00000   0.01231
H3   0.26000   0.13000   0.38100   1.00000   0.05500
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
FeY 0.00907 0.00633 0.01218 0.00453 -0.00402 -0.00201
AlY 0.00907 0.00633 0.01218 0.00453 -0.00402 -0.00201
AlZ 0.00549 0.00554 0.00589 0.00243 -0.00015 0.00037
FeZ 0.00549 0.00554 0.00589 0.00243 -0.00015 0.00037
SiT 0.00523 0.00509 0.00687 0.00267 -0.00073 -0.00069
B 0.00680 0.00660 0.01060 0.00330 0.00050 0.00090
O1 0.02780 0.02780 0.01540 0.01390 0.00000 0.00000
O-H1 0.02780 0.02780 0.01540 0.01390 0.00000 0.00000
F1 0.02780 0.02780 0.01540 0.01390 0.00000 0.00000
O2 0.01520 0.00690 0.01310 0.00340 0.00040 0.00080
O3 0.02300 0.01590 0.00770 0.01150 0.00260 0.00131
O4 0.00790 0.01620 0.01090 0.00810 -0.00049 -0.00100
O5 0.01560 0.00760 0.01120 0.00780 0.00120 0.00061
O6 0.01080 0.01060 0.00690 0.00540 -0.00060 -0.00090
O7 0.00870 0.00750 0.01120 0.00210 -0.00310 -0.00110
O8 0.00560 0.01130 0.01940 0.00370 0.00100 0.00220