data_global
_chemical_name_mineral 'Fluor-uvite'
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: Uvite 52210
;
_database_code_amcsd 0018793
_chemical_compound_source 'Gouverneur, St. Lawrence Co., New York, USA'
_chemical_formula_sum 'Ca.54 Na.42 Mg3.5 Li.006 Fe.02 Al5.46 Ti.06 Si5.99 B3 F.62 O30.38 H3.33'
_cell_length_a 15.973
_cell_length_b 15.973
_cell_length_c 7.213
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1593.747
_exptl_crystal_density_diffrn      3.031
_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
CaX   0.00000   0.00000   0.22910   0.54000   0.01240
NaX   0.00000   0.00000   0.22910   0.42000   0.01240
MgY   0.12626   0.06313   0.62920   1.00300   0.00750
LiY   0.12626   0.06313   0.62920   0.00200   0.00750
Fe3Y   0.12626   0.06313   0.62920   0.00670   0.00750
AlZ   0.29802   0.26166   0.61350   0.91000   0.00560
MgZ   0.29802   0.26166   0.61350   0.08330   0.00560
TiZ   0.29802   0.26166   0.61350   0.00830   0.00560
SiT   0.19190   0.19017   0.00000   0.99830   0.00520
TiT   0.19190   0.19017   0.00000   0.00170   0.00520
B   0.10980   0.21960   0.45240   1.00000   0.00700
F1   0.00000   0.00000   0.77430   0.62000   0.00970
O-H1   0.00000   0.00000   0.77430   0.33000   0.00970
O1   0.00000   0.00000   0.77430   0.05000   0.00970
O2   0.06082   0.12164   0.47610   1.00000   0.00950
O3   0.26772   0.13386   0.51180   1.00000   0.01050
O4   0.09232   0.18464   0.07160   1.00000   0.00960
O5   0.18200   0.09100   0.09140   1.00000   0.00990
O6   0.19604   0.18700   0.77810   1.00000   0.00830
O7   0.28500   0.28433   0.08120   1.00000   0.00860
O8   0.20970   0.27020   0.44270   1.00000   0.00960
H3   0.26200   0.13100   0.40300   1.00000   0.01000