data_global
_chemical_name_mineral 'Olenite'
loop_
_publ_author_name
'Hughes J M'
'Ertl A'
'Dyar M D'
'Grew E S'
'Shearer C K'
'Yates M G'
'Guidotti C V'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 38 
_journal_year 2000
_journal_page_first 861
_journal_page_last 868
_publ_section_title
;
 Tetrahedrally coordinated boron in a tourmaline: Boron-rich olenite from
 Stoffhutte, Koralpe, Austria
;
_database_code_amcsd 0005693
_chemical_compound_source 'Stoffhutte, Koralpe, Austria'
_chemical_formula_sum 'Na.294 Ca.4 Al8.424 Li.357 Si4.854 B4.062 O30.94 F.06 H3.31'
_cell_length_a 15.731
_cell_length_b 15.731
_cell_length_c 7.0638
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1513.846
_exptl_crystal_density_diffrn      3.068
_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   0.25000   0.29400   0.01583
CaX   0.00000   0.00000   0.25000   0.40000   0.01583
AlY   0.12153   0.06076  -0.32480   0.80800   0.00823
LiY   0.12153   0.06076  -0.32480   0.11900   0.00823
AlZ   0.29662   0.26057  -0.35807   0.98600   0.00733
SiT   0.19113   0.18921   0.03576   0.80900   0.00671
BT   0.19113   0.18921   0.03576   0.17700   0.00671
AlT   0.19113   0.18921   0.03576   0.01400   0.00671
B   0.10896   0.21792   0.48560   1.00000   0.00811
O1   0.00000   0.00000  -0.19370   0.63000   0.01368
O-H1   0.00000   0.00000  -0.19370   0.31000   0.01368
F1   0.00000   0.00000  -0.19370   0.06000   0.01368
O2   0.05978   0.11956   0.52490   1.00000   0.01393
O3   0.25910   0.12955  -0.45900   1.00000   0.01267
O4   0.09386   0.18772   0.11050   1.00000   0.01418
O5   0.18580   0.09290   0.13140   1.00000   0.01431
O6   0.19334   0.18281  -0.19130   1.00000   0.00937
O7   0.28671   0.28591   0.10980   1.00000   0.00963
O8   0.20940   0.26979   0.47050   1.00000   0.00912
H3   0.24800   0.12400   0.42300   1.00000   0.01710
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 0.01683 0.01683 0.01390 0.00842 0.00000 0.00000
CaX 0.01683 0.01683 0.01390 0.00842 0.00000 0.00000
AlY 0.00724 0.00649 0.01112 0.00362 -0.00171 -0.00085
LiY 0.00724 0.00649 0.01112 0.00362 -0.00171 -0.00085
AlZ 0.00715 0.00827 0.00685 0.00404 -0.00080 0.00056
SiT 0.00649 0.00602 0.00642 0.00221 -0.00002 -0.00085
BT 0.00649 0.00602 0.00642 0.00221 -0.00002 -0.00085
AlT 0.00649 0.00602 0.00642 0.00221 -0.00002 -0.00085
B 0.00818 0.00771 0.00859 0.00386 0.00000 0.00000
O1 0.01439 0.01439 0.01239 0.00719 0.00000 0.00000
O-H1 0.01439 0.01439 0.01239 0.00719 0.00000 0.00000
F1 0.01439 0.01439 0.01239 0.00719 0.00000 0.00000
O2 0.01580 0.00649 0.01643 0.00324 0.00024 0.00049
O3 0.02153 0.01166 0.00809 0.01077 -0.00171 -0.00085
O4 0.01307 0.01777 0.01314 0.00889 -0.00122 -0.00244
O5 0.01899 0.01345 0.01264 0.00950 0.00049 0.00024
O6 0.00865 0.00893 0.00935 0.00357 0.00000 -0.00049
O7 0.00968 0.00950 0.00859 0.00395 0.00122 -0.00049
O8 0.00715 0.01015 0.01011 0.00428 0.00098 0.00268