data_global
_chemical_name_mineral 'Fluor-liddicoatite'
loop_
_publ_author_name
'Ertl A'
'Hughes J M'
'Prowatke S'
'Ludwig T'
'Prasad P S R'
'Brandstatter F'
'Korner W'
'Schuster R'
'Pertlik F'
'Marschall H'
_journal_name_full 'American Mineralogist'
_journal_volume 91 
_journal_year 2006
_journal_page_first 1847
_journal_page_last 1856
_publ_section_title
;
 Tetrahedrally-coordinated boron in tourmalines from the liddicoatite-elbaite
 series from Madagascar: Structure, chemistry, and infrared spectroscopic studies
 Sample: LID3NEW
;
_database_code_amcsd 0004246
_chemical_compound_source 'Anjanabonoina, Madagascar'
_chemical_formula_sum 'Ca.57 Na.29 Al7.41 Li1.32 Mn.06 Si5.88 B3.12 F.76 O30.24 H3.24'
_cell_length_a 15.8322
_cell_length_b 15.8322
_cell_length_c 7.1034
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1541.982
_exptl_crystal_density_diffrn      3.044
_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
CaX   0.00000   0.00000   0.75000   0.57000   0.00690
NaX   0.00000   0.00000   0.75000   0.29000   0.00690
AlY  -0.12340  -0.06170   0.35180   0.47000   0.01040
LiY  -0.12340  -0.06170   0.35180   0.44000   0.01040
Mn2+Y  -0.12340  -0.06170   0.35180   0.02000   0.01040
AlZ  -0.29675  -0.25965   0.37670   1.00000   0.00810
SiT  -0.19203  -0.19009  -0.01194   0.98000   0.00557
BT  -0.19203  -0.19009  -0.01194   0.02000   0.00557
B  -0.10891  -0.21782  -0.46680   1.00000   0.00820
F1W   0.00000   0.00000   0.20260   0.76000   0.03650
O1W   0.00000   0.00000   0.20260   0.24000   0.03650
O2  -0.05989  -0.11978  -0.49380   1.00000   0.01910
O3V  -0.26830  -0.13415   0.47830   1.00000   0.01290
O4  -0.09253  -0.18506  -0.08660   1.00000   0.01060
O5  -0.18439  -0.09215  -0.10810   1.00000   0.01090
O6  -0.19564  -0.18583   0.21230   1.00000   0.00970
O7  -0.28612  -0.28547  -0.09272   1.00000   0.00845
O8  -0.20964  -0.27022  -0.45300   1.00000   0.00980
H1W  -0.05520  -0.02760   0.15100   0.08000 ?
H3V  -0.26700  -0.13350  -0.41900   1.00000   0.04100