data_global
_chemical_name_mineral 'Oxy-schorl'
loop_
_publ_author_name
'Ertl A'
'Marschall H'
'Geister G'
'Henry D'
'Schertl H P'
'Ntaflos T'
'Luvizotto G'
'Nasdala L'
'Tillmanns E'
_journal_name_full 'American Mineralogist'
_journal_volume 95 
_journal_year 2010
_journal_page_first 1
_journal_page_last 10
_publ_section_title
;
 Metamorphic ultrahigh-pressure tourmaline: structure,
 chemistry, and correlations to P-T conditions
;
_database_code_amcsd 0004995
_chemical_compound_source 'Saxonian Erzegebirge, Germany'
_chemical_formula_sum 'Na.86 Ca.02 K.02 Al6.741 Fe1.23 Ti.111 Mg.978 Zn.009 Si5.94 B3 O30.9 F.1 H3.09'
_cell_length_a 15.929
_cell_length_b 15.929
_cell_length_c 7.183
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1578.387
_exptl_crystal_density_diffrn      3.157
_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   0.22500   0.86000   0.02190
CaX   0.00000   0.00000   0.22500   0.02000   0.02190
KX   0.00000   0.00000   0.22500   0.02000   0.02190
AlY   0.12241   0.06121   0.63418   0.54300   0.00765
FeY   0.12241   0.06121   0.63418   0.41000   0.00765
TiY   0.12241   0.06121   0.63418   0.03700   0.00765
MgY   0.12241   0.06121   0.63418   0.01000   0.00765
ZnY   0.12241   0.06121   0.63418   0.00300   0.00765
AlZ   0.29781   0.26128   0.60853   0.84200   0.00541
MgZ   0.29781   0.26128   0.60853   0.15800   0.00541
SiT   0.19157   0.18968  -0.00115   0.99000   0.00525
AlT   0.19157   0.18968  -0.00115   0.01000   0.00525
B   0.10999   0.21998   0.45260   1.00000   0.00680
O1   0.00000   0.00000   0.77080   0.81000   0.02240
O-H1   0.00000   0.00000   0.77080   0.09000   0.02240
F1   0.00000   0.00000   0.77080   0.10000   0.02240
O2   0.06101   0.12202   0.48628   1.00000   0.01300
O3   0.26269   0.13135   0.50873   1.00000   0.01580
H3   0.25200   0.12600   0.39700   1.00000   0.04200
O4   0.09338   0.18676   0.07027   1.00000   0.01067
O5   0.18558   0.09279   0.09176   1.00000   0.01051
O6   0.19525   0.18501   0.77532   1.00000   0.00927
O7   0.28521   0.28528   0.07611   1.00000   0.00885
O8   0.20931   0.27011   0.43816   1.00000   0.01020