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: LID52
;
_database_code_amcsd 0004248
_chemical_compound_source 'Anjanabonoina, Madagascar'
_chemical_formula_sum 'Ca.41 Na.41 Al7.62 Li1.08 Mn.03 Fe.03 Si5.7 B3.3 F.51 O30.49 H3.489'
_cell_length_a 15.8119
_cell_length_b 15.8119
_cell_length_c 7.0925
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1535.671
_exptl_crystal_density_diffrn      3.046
_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   0.25000   0.41000   0.01100
NaX   0.00000   0.00000   0.25000   0.41000   0.01100
AlY   0.12240   0.06120  -0.34536   0.54000   0.01020
LiY   0.12240   0.06120  -0.34536   0.36000   0.01020
Mn2+Y   0.12240   0.06120  -0.34536   0.01000   0.01020
Fe2+Y   0.12240   0.06120  -0.34536   0.01000   0.01020
AlZ   0.29674   0.25991  -0.37294   1.00000   0.00815
SiT   0.19188   0.18990   0.01696   0.95000   0.00605
BT   0.19188   0.18990   0.01696   0.05000   0.00605
B   0.10895   0.21790   0.47130   1.00000   0.00830
F1W   0.00000   0.00000  -0.20060   0.51000   0.03030
O1W   0.00000   0.00000  -0.20060   0.49000   0.03030
O2   0.05999   0.11998   0.50220   1.00000   0.01830
O3V   0.26596   0.13298  -0.47460   1.00000   0.01380
O4   0.09304   0.18608   0.09130   1.00000   0.01130
O5   0.18534   0.09267   0.11290   1.00000   0.01180
O6   0.19522   0.18508  -0.20791   1.00000   0.00971
O7   0.28630   0.28569   0.09613   1.00000   0.00872
O8   0.20954   0.27009   0.45660   1.00000   0.00976
H1W   0.05430   0.02715  -0.14600   0.16300 ?
H3V   0.26300   0.13150   0.41800   1.00000   0.05200