data_global
_chemical_name_mineral 'Dravite'
loop_
_publ_author_name
'Marschall H R'
'Ertl A'
'Hughes J M'
'McCammon C A'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 16 
_journal_year 2004
_journal_page_first 817
_journal_page_last 823
_publ_section_title
;
 Metamorphic Na- and OH-rich disordered dravite with tetrahedral boron,
 associated with omphacite, from Syros, Greece: chemistry and structure
 Sample: SY309B
;
_database_code_amcsd 0007080
_chemical_compound_source 'Syros, Greece'
_chemical_formula_sum 'Na.96 Ca.02 Mg2.37 Al5.91 Fe.63 Ti.06 Si5.82 B3.18 O30.93 F.07 H3.93'
_cell_length_a 15.9443
_cell_length_b 15.9443
_cell_length_c 7.2094
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1587.233
_exptl_crystal_density_diffrn      3.063
_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   0.25000   0.96000   0.02450
CaX   0.00000   0.00000   0.25000   0.02000   0.02450
MgY   0.12515   0.06257  -0.36140   0.43000   0.01120
AlY   0.12515   0.06257  -0.36140   0.33000   0.01120
Fe2+Y   0.12515   0.06257  -0.36140   0.15000   0.01120
Fe3+Y   0.12515   0.06257  -0.36140   0.06000   0.01120
TiY   0.12515   0.06257  -0.36140   0.02000   0.01120
AlZ   0.29829   0.26178  -0.38120   0.82000   0.00770
MgZ   0.29829   0.26178  -0.38120   0.18000   0.00770
SiT   0.19184   0.18997   0.00600   0.97000   0.00570
BT   0.19184   0.18997   0.00600   0.03000   0.00570
B   0.11005   0.22010   0.46180   1.00000   0.00910
O-H1   0.00000   0.00000  -0.21960   0.93000   0.01620
F1   0.00000   0.00000  -0.21960   0.07000   0.01620
O2   0.06101   0.12202   0.49170   1.00000   0.01410
O3   0.26540   0.13270  -0.48160   1.00000   0.01400
O4   0.09298   0.18596   0.07550   1.00000   0.01240
O5   0.18400   0.09200   0.09660   1.00000   0.01260
O6   0.19632   0.18627  -0.21600   1.00000   0.01080
O7   0.28478   0.28470   0.08600   1.00000   0.01050
O8   0.20952   0.27031   0.44770   1.00000   0.01190
H3   0.26600   0.13300   0.38900   1.00000   0.02000