data_global
_chemical_name_mineral 'Olenite'
loop_
_publ_author_name
'Ertl A'
'Hughes J M'
'Prowatke S'
'Rossman G R'
'London D'
'Fritz E A'
_journal_name_full 'American Mineralogist'
_journal_volume 88 
_journal_year 2003
_journal_page_first 1369
_journal_page_last 1376
_publ_section_title
;
 Mn-rich tourmaline from Austria: structure, chemistry, optical spectra, and
 relations to synthetic solid solutions
 Note: This sample may be named wrong
 Sample P6
;
_database_code_amcsd 0003157
_chemical_compound_source 'Eibenstein an der Thaya, Lower Austria'
_chemical_formula_sum 'Na.773 Ca.032 K.004 Al7.407 Mn1.143 Fe.018 Li.483 Ti.006 Si5.826 B3 O30.52 F.48 H3.33'
_cell_length_a 15.941
_cell_length_b 15.941
_cell_length_c 7.136
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1570.423
_exptl_crystal_density_diffrn      3.119
_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   0.77300   0.02750
CaX   0.00000   0.00000   0.25000   0.03200   0.02750
KX   0.00000   0.00000   0.25000   0.00400   0.02750
AlY   0.12450   0.06225  -0.35750   0.41100   0.01230
Mn2Y   0.12450   0.06225  -0.35750   0.38100   0.01230
Fe2Y   0.12450   0.06225  -0.35750   0.00600   0.01230
LiY   0.12450   0.06225  -0.35750   0.16100   0.01230
TiY   0.12450   0.06225  -0.35750   0.00200   0.01230
AlZ   0.29808   0.26132  -0.36950   1.00000   0.00786
SiT   0.19192   0.19000   0.01880   0.97100   0.00680
AlT   0.19192   0.19000   0.01880   0.02900   0.00680
B   0.11015   0.22030   0.47340   1.00000   0.00920
O1   0.00000   0.00000  -0.20000   0.19000   0.04870
O-H1   0.00000   0.00000  -0.20000   0.33000   0.04870
F1   0.00000   0.00000  -0.20000   0.48000   0.04870
O2   0.06142   0.12284   0.50040   1.00000   0.02310
O3   0.26870   0.13434  -0.47100   1.00000   0.01290
O4   0.09329   0.18658   0.08870   1.00000   0.01080
O5   0.18716   0.09358   0.11100   1.00000   0.01110
O6   0.19761   0.18748  -0.20590   1.00000   0.01010
O7   0.28546   0.28588   0.09900   1.00000   0.00880
O8   0.21016   0.27115   0.46020   1.00000   0.01090
H3   0.27100   0.13550   0.41800   1.00000   0.06000