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 43873
;
_database_code_amcsd 0018791
_chemical_compound_source 'Pierrepont, St, Lawrence Co., New York, USA'
_chemical_formula_sum 'Na.713 Ca.301 Mg2.7 Fe Al5.29 (Si5.94 Ti.06) B3 F.42 O30.58 H3.28'
_cell_length_a 15.999
_cell_length_b 15.999
_cell_length_c 7.236
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1604.039
_exptl_crystal_density_diffrn      3.091
_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   0.22980   0.71300   0.02000
CaX   0.00000   0.00000   0.22980   0.30100   0.02000
MgY   0.12428   0.06214   0.63360   0.74000   0.00760
Fe2Y   0.12428   0.06214   0.63360   0.03000   0.00760
Fe3Y   0.12428   0.06214   0.63360   0.23000   0.00760
AlZ   0.29811   0.26179   0.61250   0.88170   0.00520
Fe3Z   0.29811   0.26179   0.61250   0.03670   0.00520
MgZ   0.29811   0.26179   0.61250   0.08000   0.00520
SiT   0.19173   0.18998   0.00000   0.99000   0.00520
TiT   0.19173   0.18998   0.00000   0.01000   0.00520
B   0.10980   0.21960   0.45380   1.00000   0.00690
F1   0.00000   0.00000   0.77480   0.42000   0.01380
O-H1   0.00000   0.00000   0.77480   0.28000   0.01380
O1   0.00000   0.00000   0.77480   0.30000   0.01380
O2   0.06092   0.12184   0.47980   1.00000   0.01030
O3   0.26654   0.13327   0.51230   1.00000   0.01140
O4   0.09252   0.18504   0.07060   1.00000   0.00960
O5   0.18260   0.09130   0.09050   1.00000   0.00980
O6   0.19610   0.18670   0.77830   1.00000   0.00880
O7   0.28480   0.28430   0.08010   1.00000   0.00910
O8   0.20940   0.26990   0.44180   1.00000   0.01010
H3   0.26200   0.13100   0.40900   1.00000   0.01000