data_9005665
_chemical_name 'Hydroxy-schorl'
loop_
_publ_author_name
'Bosi F'
'Lucchesi S'
_journal_name_full "European Journal of Mineralogy"
_journal_volume 16
_journal_year 2004
_journal_page_first 335
_journal_page_last 344
_publ_section_title
;
 Crystal chemistry of the schorl-dravite series
 Note: Tourmaline TM9914b
 Locality: Lake Baikal, Siberia
;
_chemical_formula_sum 'Na.731 Ca.163 K.005 Fe1.404 Al5.805 Mg1.728 Ti.09 V.045 Z
_cell_length_a 15.9821
_cell_length_b 15.9821
_cell_length_c 7.2215
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1597.444
_symmetry_space_group_name_H-M 'R 3 m'
loop_
_symmetry_equiv_pos_as_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
NaX   0.00000   0.00000   0.23234   0.73100
CaX   0.00000   0.00000   0.23234   0.16300
KX   0.00000   0.00000   0.23234   0.00500
Fe2+Y   0.12401   0.06200   0.63406   0.28600
AlY   0.12401   0.06200   0.63406   0.27700
MgY   0.12401   0.06200   0.63406   0.24000
Fe3+Y   0.12401   0.06200   0.63406   0.14600
Ti4+Y   0.12401   0.06200   0.63406   0.03000
V3+Y   0.12401   0.06200   0.63406   0.01500
ZnY   0.12401   0.06200   0.63406   0.00300
Cr3+Y   0.12401   0.06200   0.63406   0.00100
Mn2+Y   0.12401   0.06200   0.63406   0.00100
AlZ   0.29844   0.26187   0.61212   0.81400
MgZ   0.29844   0.26187   0.61212   0.16800
Fe3+Z   0.29844   0.26187   0.61212   0.01800
SiT   0.19178   0.18992   0.00000   0.98500
AlT   0.19178   0.18992   0.00000   0.01500
B   0.11016   0.22032   0.45471   1.00000
O-H1W   0.00000   0.00000   0.77623   0.50900
O1W   0.00000   0.00000   0.77623   0.44900
F1W   0.00000   0.00000   0.77623   0.04200
O2   0.06099   0.12198   0.48286   1.00000
O3V   0.26648   0.13324   0.51198   1.00000
O4   0.09266   0.18532   0.06979   1.00000
O5   0.18376   0.09188   0.09075   1.00000
O6   0.19641   0.18664   0.77815   1.00000
O7   0.28456   0.28446   0.08000   1.00000
O8   0.20933   0.27003   0.44199   1.00000