data_global
_chemical_name_mineral 'Fluor-elbaite'
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: Elbaite 55224
;
_database_code_amcsd 0018794
_chemical_compound_source 'Minas Gerais, Brazil'
_chemical_formula_sum 'Na.66 Ca.03 Al7.53 Li1.02 Mn.39 Fe.03 Si5.82 B3.18 F.63 O30.36 H3.33'
_cell_length_a 15.846
_cell_length_b 15.846
_cell_length_c 7.119
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1548.064
_exptl_crystal_density_diffrn      3.053
_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   0.23390   0.66000   0.02520
CaX   0.00000   0.00000   0.23390   0.03000   0.02520
AlY   0.93857   0.06143   0.62980   0.51000   0.00960
LiY   0.93857   0.06143   0.62980   0.34000   0.00960
MnY   0.93857   0.06143   0.62980   0.13000   0.00960
FeY   0.93857   0.06143   0.62980   0.01000   0.00960
AlZ   0.29710   0.26043   0.61060   1.00000   0.00650
SiT   0.19196   0.18989   0.00000   0.97000   0.00540
BT   0.19196   0.18989   0.00000   0.03000   0.00540
B   0.10930   0.89070   0.45410   1.00000   0.00740
F1  -0.00950   0.00950   0.78180   0.21000   0.00740
O-H1  -0.00950   0.00950   0.78180   0.11000   0.00740
O1  -0.00950   0.00950   0.78180   0.01000   0.00740
O2   0.06088   0.93912   0.48560   1.00000   0.01710
O3   0.26680   0.13340   0.50950   1.00000   0.01240
O4   0.09335   0.18670   0.07110   1.00000   0.00930
O5   0.18708   0.09354   0.09410   1.00000   0.00980
O6   0.19650   0.18620   0.77420   1.00000   0.00830
O7   0.28620   0.28600   0.07890   1.00000   0.00740
O8   0.20970   0.27030   0.44010   1.00000   0.00870
H3   0.26600   0.13300   0.41700   1.00000   0.00200