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 0004996
_chemical_compound_source 'Parigi, Dora Maira, Western Alps, Italy'
_chemical_formula_sum 'Na.9 Ca.05 K.01 Mg2.679 Al6.09 Fe.12 Ti.03 Si6 B3 O30.72 F.28 H6.72'
_cell_length_a 15.935
_cell_length_b 15.935
_cell_length_c 7.201
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1583.535
_exptl_crystal_density_diffrn      3.036
_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   0.23960   0.90000   0.02140
CaX   0.00000   0.00000   0.23960   0.05000   0.02140
KX   0.00000   0.00000   0.23960   0.01000   0.02140
MgY   0.12571   0.06286   0.63044   0.59300   0.00810
AlY   0.12571   0.06286   0.63044   0.33000   0.00810
FeY   0.12571   0.06286   0.63044   0.04000   0.00810
TiY   0.12571   0.06286   0.63044   0.01000   0.00810
AlZ   0.29806   0.26164   0.61163   0.85000   0.00622
MgZ   0.29806   0.26164   0.61163   0.15000   0.00622
SiT   0.19191   0.19000  -0.00089   1.00000   0.00548
B   0.10979   0.21958   0.45460   1.00000   0.00690
O-H1   0.00000   0.00000   0.77200   0.72000   0.01440
F1   0.00000   0.00000   0.77200   0.28000   0.01440
O2   0.06094   0.12188   0.48480   1.00000   0.01110
O3   0.26529   0.13265   0.51060   1.00000   0.01270
H3   0.25900   0.13000   0.40000   1.00000   0.04900
O4   0.09305   0.18610   0.06940   1.00000   0.01070
O5   0.18401   0.09200   0.09090   1.00000   0.01060
O6   0.19604   0.18586   0.77669   1.00000   0.00877
O7   0.28501   0.28490   0.07900   1.00000   0.00867
O8   0.20952   0.27018   0.44103   1.00000   0.00961