data_global
_chemical_name_mineral 'Fluor-dravite'
loop_
_publ_author_name
'Grice J D'
'Ercit T S'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_volume 165 
_journal_year 1993
_journal_page_first 245
_journal_page_last 266
_publ_section_title
;
 Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula
 Sample: Dravite 32008
;
_database_code_amcsd 0018790
_chemical_compound_source 'Bronson Station, Hastings Co., Ontario, Canada'
_chemical_formula_sum 'Na.55 Ca.35 Mg2.35 Li.039 Fe1.1 Al5.47 Ti.05 Si5.98 B3 F.44 O30.56 H3.21'
_cell_length_a 15.981
_cell_length_b 15.981
_cell_length_c 7.210
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1594.681
_exptl_crystal_density_diffrn      3.113
_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   0.22710   0.55000   0.01690
CaX   0.00000   0.00000   0.22710   0.35000   0.01690
MgY   0.12388   0.06194   0.63340   0.63000   0.00760
LiY   0.12388   0.06194   0.63340   0.01300   0.00760
Fe2Y   0.12388   0.06194   0.63340   0.15000   0.00760
Fe3Y   0.12388   0.06194   0.63340   0.20330   0.00760
AlZ   0.29802   0.26169   0.61240   0.91170   0.00490
FeZ   0.29802   0.26169   0.61240   0.00670   0.00490
MgZ   0.29802   0.26169   0.61240   0.07670   0.00490
TiZ   0.29802   0.26169   0.61240   0.00500   0.00490
SiT   0.19178   0.19007   0.00000   0.99670   0.00470
TiT   0.19178   0.19007   0.00000   0.00330   0.00470
B   0.10980   0.21960   0.45310   1.00000   0.00700
F1   0.00000   0.00000   0.77660   0.44000   0.01560
O-H1   0.00000   0.00000   0.77660   0.21000   0.01560
O1   0.00000   0.00000   0.77660   0.35000   0.01560
O2   0.06095   0.12190   0.47820   1.00000   0.01010
O3   0.26726   0.13363   0.51220   1.00000   0.01110
O4   0.09254   0.18508   0.07060   1.00000   0.00910
O5   0.18280   0.09140   0.09130   1.00000   0.00960
O6   0.19620   0.18690   0.77790   1.00000   0.00840
O7   0.28486   0.28434   0.08020   1.00000   0.00830
O8   0.20950   0.27020   0.44220   1.00000   0.00940
H3   0.26000   0.13000   0.40900   1.00000   0.01000