data_global
_chemical_name_mineral 'Dravite'
loop_
_publ_author_name
'Bosi F'
'Lucchesi S'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 16 
_journal_year 2004
_journal_page_first 335
_journal_page_last 344
_publ_section_title
;
 Crystal chemistry of the schorl-dravite series
 Note: Tourmaline TM112c
;
_database_code_amcsd 0007043
_chemical_compound_source 'Haddam, Connecticut, U.S.A.'
_chemical_formula_sum 'Na.559 Ca.263 K.003 Mg2.034 Al6.198 Fe.801 Ti.06 Cr.015 Mn.009 V.009 Si5.88 B3 O30.94 F.06 H3.469'
_cell_length_a 15.9636
_cell_length_b 15.9636
_cell_length_c 7.1911
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1587.039
_exptl_crystal_density_diffrn      3.097
_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
NaX   0.00000   0.00000   0.22873   0.55900
CaX   0.00000   0.00000   0.22873   0.26300
KX   0.00000   0.00000   0.22873   0.00300
MgY   0.12446   0.06223   0.63246   0.42200
AlY   0.12446   0.06223   0.63246   0.31000
Fe2+Y   0.12446   0.06223   0.63246   0.17500
Fe3+Y   0.12446   0.06223   0.63246   0.06200
Ti4+Y   0.12446   0.06223   0.63246   0.02000
Cr3+Y   0.12446   0.06223   0.63246   0.00500
Mn2+Y   0.12446   0.06223   0.63246   0.00300
V3+Y   0.12446   0.06223   0.63246   0.00300
AlZ   0.29812   0.26166   0.61182   0.85800
MgZ   0.29812   0.26166   0.61182   0.12800
Fe3+Z   0.29812   0.26166   0.61182   0.01400
Fe2+Z   0.29812   0.26166   0.61182   0.00100
SiT   0.19192   0.19007   0.00000   0.98000
AlT   0.19192   0.19007   0.00000   0.02000
B   0.10997   0.21994   0.45436   1.00000
O1W   0.00000   0.00000   0.77608   0.47100
O-H1W   0.00000   0.00000   0.77608   0.46900
F1W   0.00000   0.00000   0.77608   0.06000
O2   0.06085   0.12170   0.48238   1.00000
O-H3V   0.26640   0.13320   0.51091   1.00000
O4   0.09281   0.18562   0.07047   1.00000
O5   0.18380   0.09190   0.09190   1.00000
O6   0.19628   0.18640   0.77711   1.00000
O7   0.28513   0.28494   0.08001   1.00000
O8   0.20952   0.27023   0.44110   1.00000