data_global
_chemical_name_mineral 'Elbaite'
loop_
_publ_author_name
'Ertl A'
'Tillmanns E'
'Ntaflos T'
'Francis C'
'Giester G'
'Korner W'
'Hughes J M'
'Lengauer C'
'Prem M'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 20 
_journal_year 2008
_journal_page_first 881
_journal_page_last 888
_publ_section_title
;
 Tetrahedrally coordinated boron in Al-rich tourmaline and its relationship
 to the pressure-temperature conditions of formation
 Note: O5 and O6 z-coordinates changed to match reported bond lengths
;
_database_code_amcsd 0007264
_chemical_compound_source 'Sahatany Pegmatite Field, Manjaka, Sahatany Valley, Madagascar'
_chemical_formula_sum 'Na.53 Ca.09 Al8.001 Li.9 Mn.09 Fe.009 B3.39 Si5.61 O31 H6.6'
_cell_length_a 15.777
_cell_length_b 15.777
_cell_length_c 7.086
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1527.498
_exptl_crystal_density_diffrn      3.066
_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   0.24460   0.53000   0.02250
CaX   0.00000   0.00000   0.24460   0.09000   0.02250
AlY   0.12079   0.06040  -0.34151   0.66700   0.00799
LiY   0.12079   0.06040  -0.34151   0.30000   0.00799
MnY   0.12079   0.06040  -0.34151   0.03000   0.00799
FeY   0.12079   0.06040  -0.34151   0.00300   0.00799
AlZ   0.29673   0.26008  -0.37240   1.00000   0.00647
BT   0.19141   0.18948   0.01964   0.06500   0.00539
SiT   0.19141   0.18948   0.01964   0.93500   0.00539
B   0.10901   0.21802   0.47270   1.00000   0.00630
O1   0.00000   0.00000  -0.20450   0.40000   0.01860
O-H1   0.00000   0.00000  -0.20450   0.60000   0.01860
O2   0.06021   0.12042   0.51060   1.00000   0.01300
O3   0.26139   0.13069  -0.47306   1.00000   0.01174
O4   0.09413   0.18826   0.09350   1.00000   0.00982
O5   0.18697   0.09348   0.11479   1.00000   0.01015
O6   0.19427   0.18381  -0.20587   1.00000   0.00768
O7   0.28625   0.28584   0.09589   1.00000   0.00718
O8   0.20953   0.27006   0.45705   1.00000   0.00766
H3   0.25600   0.12820   0.41100   1.00000   0.04500