data_global
_chemical_name_mineral 'Dravite'
loop_
_publ_author_name
'Ertl A'
'Marschall H'
'Geister G'
'Henry D'
'Schertl H P'
'Ntaflos T'
'Luvizotto G'
'Nasdala L'
'Tillmanns E'
_journal_name_full 'American Mineralogist'
_journal_volume 95 
_journal_year 2010
_journal_page_first 1
_journal_page_last 10
_publ_section_title
;
 Metamorphic ultrahigh-pressure tourmaline: structure,
 chemistry, and correlations to P-T conditions
;
_database_code_amcsd 0004997
_chemical_compound_source 'Lago di Cignana, Western Alps, Italy'
_chemical_formula_sum 'Na.84 Ca.09 K.01 Mg2.643 Al5.805 Fe.48 Mn.06 Ti.021 Ni.021 Zn.009 Si5.982 B3 O30.65 F.35 H3.65'
_cell_length_a 15.945
_cell_length_b 15.945
_cell_length_c 7.210
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1587.504
_exptl_crystal_density_diffrn      3.070
_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   0.23250   0.84000   0.02040
CaX   0.00000   0.00000   0.23250   0.09000   0.02040
KX   0.00000   0.00000   0.23250   0.01000   0.02040
MgY   0.12426   0.06213   0.63250   0.54700   0.00810
AlY   0.12426   0.06213   0.63250   0.26300   0.00810
FeY   0.12426   0.06213   0.63250   0.16000   0.00810
MnY   0.12426   0.06213   0.63250   0.02000   0.00810
TiY   0.12426   0.06213   0.63250   0.00700   0.00810
NiY   0.12426   0.06213   0.63250   0.00700   0.00810
ZnY   0.12426   0.06213   0.63250   0.00300   0.00810
AlZ   0.29802   0.26159   0.61070   0.83300   0.00545
MgZ   0.29802   0.26159   0.61070   0.16700   0.00545
SiT   0.19175   0.18990  -0.00135   0.99700   0.00520
AlT   0.19175   0.18990  -0.00135   0.00300   0.00520
B   0.10987   0.21974   0.45360   1.00000   0.00650
O-H1   0.00000   0.00000   0.77120   0.65000   0.01350
F1   0.00000   0.00000   0.77120   0.35000   0.01350
O2   0.06106   0.12212   0.48347   1.00000   0.01023
O3   0.26510   0.13255   0.50989   1.00000   0.01250
H3   0.25600   0.12800   0.40000   1.00000   0.04500
O4   0.09310   0.18620   0.06931   1.00000   0.01017
O5   0.18433   0.09217   0.09025   1.00000   0.01010
O6   0.19581   0.18592   0.77662   1.00000   0.00840
O7   0.28489   0.28483   0.07811   1.00000   0.00850
O8   0.20927   0.27006   0.44018   1.00000   0.00962