data_global
_chemical_name_mineral 'Dravite'
loop_
_publ_author_name
'Grice J D'
'Ercit T S'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_volume 165 
_journal_year 1993
_journal_page_first 245
_journal_page_last 266
_publ_section_title
;
 Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula
 Sample: Dravite 43230
;
_database_code_amcsd 0018792
_chemical_compound_source 'Yinnietharra, Western Australia'
_chemical_formula_sum 'Na.82 Ca.09 Mg2.73 Al6.109 Li.002 Fe.06 Ti.11 Si5.9 B3.08 O30.83 F.17 H3.58'
_cell_length_a 15.941
_cell_length_b 15.941
_cell_length_c 7.201
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1584.727
_exptl_crystal_density_diffrn      3.022
_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   0.23680   0.82000   0.02140
CaX   0.00000   0.00000   0.23680   0.09000   0.02140
MgY   0.12484   0.06242   0.63250   0.74330   0.01080
AlY   0.12484   0.06242   0.63250   0.23300   0.01080
LiY   0.12484   0.06242   0.63250   0.00070   0.01080
Fe2Y   0.12484   0.06242   0.63250   0.01000   0.01080
Fe3Y   0.12484   0.06242   0.63250   0.01000   0.01080
AlZ   0.29795   0.26162   0.61210   0.90170   0.00460
MgZ   0.29795   0.26162   0.61210   0.08330   0.00460
TiZ   0.29795   0.26162   0.61210   0.01500   0.00460
SiT   0.19182   0.18993   0.00000   0.98330   0.00520
BT   0.19182   0.18993   0.00000   0.01330   0.00520
TiT   0.19182   0.18993   0.00000   0.00330   0.00520
B   0.10980   0.21960   0.45450   1.00000   0.00630
O-H1   0.00000   0.00000   0.77200   0.58000   0.01080
F1   0.00000   0.00000   0.77200   0.17000   0.01080
O1   0.00000   0.00000   0.77200   0.25000   0.01080
O2   0.06098   0.12200   0.48500   1.00000   0.01120
O3   0.26438   0.13219   0.51120   1.00000   0.01230
O4   0.09317   0.18634   0.07000   1.00000   0.01020
O5   0.18362   0.09181   0.09140   1.00000   0.01040
O6   0.19570   0.18560   0.77680   1.00000   0.00910
O7   0.28500   0.28475   0.07900   1.00000   0.00840
O8   0.20960   0.27020   0.44100   1.00000   0.00960
H3   0.26200   0.13100   0.40600   1.00000   0.01000