data_global
_chemical_name_mineral 'Fluor-schorl'
loop_
_publ_author_name
'Bloodaxe E S'
'Hughes J M'
'Dyar M D'
'Grew E S'
'Guidotti C V'
_journal_name_full 'American Mineralogist'
_journal_volume 84 
_journal_year 1999
_journal_page_first 922
_journal_page_last 928
_publ_section_title
;
 Linking structure and chemistry in the schorl-dravite series
 Sample DLux1
;
_database_code_amcsd 0002239
_chemical_compound_source 'Sebago Granite, North Windham, Oxford County, Maine, USA'
_chemical_formula_sum 'Na.608 Ca.031 K.03 Fe1.764 Mn.015 Al6.576 Ti.081 Li.021 Mg.528 Si6 B3 O30.645 F.355 H3.2'
_cell_length_a 15.963
_cell_length_b 15.963
_cell_length_c 7.154
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1578.733
_exptl_crystal_density_diffrn      3.191
_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
NaX   0.00000   0.00000   0.25000   0.60800
CaX   0.00000   0.00000   0.25000   0.03100
KX   0.00000   0.00000   0.25000   0.03000
FeY   0.27084   0.54168   0.31240   0.58800
MnY   0.27084   0.54168   0.31240   0.00500
AlY   0.27084   0.54168   0.31240   0.36800
TiY   0.27084   0.54168   0.31240   0.02700
LiY   0.27084   0.54168   0.31240   0.00700
AlZ   0.29845   0.26173   0.62880   0.91200
MgZ   0.29845   0.26173   0.62880   0.08800
SiT   0.19187   0.18987   0.01790   1.00000
B   0.11030   0.22060   0.47160   1.00000
O1   0.00000   0.00000   0.79720   0.44500
F1   0.00000   0.00000   0.79720   0.35500
O-H1   0.00000   0.00000   0.79720   0.20000
O2   0.06170   0.12340   0.50350   1.00000
O-H3   0.26810   0.13405   0.52750   1.00000
O4   0.09280   0.18560   0.08640   1.00000
O5   0.18660   0.09330   0.10810   1.00000
O6   0.19760   0.18710   0.79310   1.00000
O7   0.28520   0.28600   0.09690   1.00000
O8   0.20990   0.27030   0.45860   1.00000
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 0.02420 0.02420 0.02230 0.01210 0.00000 0.00000
CaX 0.02420 0.02420 0.02230 0.01210 0.00000 0.00000
KX 0.02420 0.02420 0.02230 0.01210 0.00000 0.00000
FeY 0.00058 0.00184 0.01348 0.00092 0.00130 0.00261
MnY 0.00058 0.00184 0.01348 0.00092 0.00130 0.00261
AlY 0.00058 0.00184 0.01348 0.00092 0.00130 0.00261
TiY 0.00058 0.00184 0.01348 0.00092 0.00130 0.00261
LiY 0.00058 0.00184 0.01348 0.00092 0.00130 0.00261
AlZ 0.00194 0.00310 0.00415 0.00097 -0.00040 0.00050
MgZ 0.00194 0.00310 0.00415 0.00097 -0.00040 0.00050
SiT 0.00716 0.00697 0.00648 0.00344 -0.00025 -0.00053
B 0.00968 0.01259 0.00830 0.00629 0.00100 0.00200
O1 0.03389 0.03389 0.00830 0.01694 0.00000 0.00000
F1 0.03389 0.03389 0.00830 0.01694 0.00000 0.00000
O-H1 0.03389 0.03389 0.00830 0.01694 0.00000 0.00000
O2 0.02324 0.01065 0.01141 0.00533 0.00150 0.00301
O-H3 0.02227 0.01452 0.00830 0.01113 0.00150 0.00075
O4 0.00959 0.01840 0.01115 0.00920 -0.00100 -0.00200
O5 0.01646 0.00833 0.01089 0.00823 0.00200 0.00100
O6 0.01220 0.01210 0.00856 0.00629 -0.00025 -0.00075
O7 0.00891 0.00842 0.01011 0.00213 -0.00100 -0.00100
O8 0.00862 0.01152 0.01296 0.00528 0.00150 0.00251