data_global
_chemical_name_mineral '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
;
_database_code_amcsd 0007056
_chemical_compound_source 'Lake Baikal, Siberia'
_chemical_formula_sum 'Na.731 Ca.163 K.005 Fe1.404 Al5.805 Mg1.728 Ti.09 V.045 Zn.009 Cr.003 Mn.003 Si5.91 B3 O30.958 F.042 H3.509'
_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
_exptl_crystal_density_diffrn      3.138
_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
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
O-H3V   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