data_global
_chemical_name_mineral 'Dravite'
loop_
_publ_author_name
'Camara F'
'Ottolini L'
'Hawthorne F C'
_journal_name_full 'American Mineralogist'
_journal_volume 87 
_journal_year 2000
_journal_page_first 1437
_journal_page_last 1442
_publ_section_title
;
 Crystal chemistry of three tourmalines by SREF, EMPA and SIMS
 Sample: Crystal 1
;
_database_code_amcsd 0002913
_chemical_compound_source 'Madagascar'
_chemical_formula_sum 'Na.49 Ca.48 K.01 Mg2.19 Fe2.01 Ti.21 Al4.56 Si6 B3 O30.82 F.18 H6.18'
_cell_length_a 16.017
_cell_length_b 16.017
_cell_length_c 7.256
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1612.094
_exptl_crystal_density_diffrn      3.193
_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   0.84890   0.49000 ?
CaX   0.00000   0.00000   0.84890   0.48000 ?
KX   0.00000   0.00000   0.84890   0.01000 ?
MgY   0.06160   0.93840   0.43670   0.45000 ?
Fe2Y   0.06160   0.93840   0.43670   0.31000 ?
Fe3Y   0.06160   0.93840   0.43670   0.16000 ?
TiY   0.06160   0.93840   0.43670   0.07000 ?
AlZ   0.26190   0.29830   0.46110   0.76000 ?
FeZ   0.26190   0.29830   0.46110   0.10000 ?
MgZ   0.26190   0.29830   0.46110   0.14000 ?
SiT   0.18980   0.19150   0.07320   1.00000 ?
B   0.88980   0.11020   0.62010   1.00000 ?
O1   0.00000   0.00000   0.29460   0.64000 ?
O-H1   0.00000   0.00000   0.29460   0.18000 ?
F1   0.00000   0.00000   0.29460   0.18000 ?
O2   0.93930   0.06070   0.59550   1.00000 ?
O-H3   0.13310   0.86690   0.56110   1.00000 ?
O4   0.90780   0.09220   0.00190   1.00000 ?
O5   0.09090   0.90910   0.98300   1.00000 ?
O6   0.18660   0.19540   0.29350   1.00000 ?
O7   0.28370   0.28420   0.99330   1.00000 ?
O8   0.26980   0.20900   0.63130   1.00000 ?
H3   0.13290   0.86710   0.67800   1.00000   0.01700
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 0.01700 0.01700 0.01900 0.00800 0.00000 0.00000
CaX 0.01700 0.01700 0.01900 0.00800 0.00000 0.00000
KX 0.01700 0.01700 0.01900 0.00800 0.00000 0.00000
MgY 0.00700 0.00700 0.01100 0.00200 0.00200 -0.00200
Fe2Y 0.00700 0.00700 0.01100 0.00200 0.00200 -0.00200
Fe3Y 0.00700 0.00700 0.01100 0.00200 0.00200 -0.00200
TiY 0.00700 0.00700 0.01100 0.00200 0.00200 -0.00200
AlZ 0.00600 0.00600 0.00600 0.00300 -0.00100 0.00000
FeZ 0.00600 0.00600 0.00600 0.00300 -0.00100 0.00000
MgZ 0.00600 0.00600 0.00600 0.00300 -0.00100 0.00000
SiT 0.00500 0.00500 0.00600 0.00200 0.00100 0.00000
B 0.00600 0.00600 0.00900 0.00300 0.00100 -0.00100
O1 0.01700 0.01700 0.01500 0.00900 0.00000 0.00000
O-H1 0.01700 0.01700 0.01500 0.00900 0.00000 0.00000
F1 0.01700 0.01700 0.01500 0.00900 0.00000 0.00000
O2 0.01100 0.01100 0.01300 0.00800 0.00100 -0.00100
O-H3 0.01400 0.01400 0.00700 0.00500 -0.00100 0.00100
O4 0.00800 0.00800 0.01100 0.00000 -0.00100 0.00100
O5 0.00800 0.00800 0.01000 0.00000 -0.00100 0.00100
O6 0.00900 0.01100 0.00700 0.00500 0.00100 0.00000
O7 0.00700 0.00800 0.01100 0.00100 0.00100 0.00200
O8 0.01000 0.00600 0.01700 0.00400 -0.00300 -0.00100