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: TourmalineTM60e
;
_database_code_amcsd 0007047
_chemical_compound_source 'Bovey Tracy, Devonshire, England'
_chemical_formula_sum 'Na.682 Ca.093 K.009 Fe1.734 Al6.3 Mg.975 Ti.081 Zn.015 Mn.012 Si5.874 B3 O30.795 F.205 H3.443'
_cell_length_a 15.9856
_cell_length_b 15.9856
_cell_length_c 7.1840
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1589.845
_exptl_crystal_density_diffrn      3.175
_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   0.22615   0.68200
CaX   0.00000   0.00000   0.22615   0.09300
KX   0.00000   0.00000   0.22615   0.00900
Fe2+Y   0.12432   0.06216   0.63004   0.40800
AlY   0.12432   0.06216   0.63004   0.31000
MgY   0.12432   0.06216   0.63004   0.15300
Fe3+Y   0.12432   0.06216   0.63004   0.09000
Ti4+Y   0.12432   0.06216   0.63004   0.02700
ZnY   0.12432   0.06216   0.63004   0.00500
Mn2+Y   0.12432   0.06216   0.63004   0.00400
AlZ   0.29837   0.26172   0.61130   0.87400
MgZ   0.29837   0.26172   0.61130   0.08600
Fe2+Z   0.29837   0.26172   0.61130   0.03900
Fe3+Z   0.29837   0.26172   0.61130   0.00100
SiT   0.19179   0.18989   0.00000   0.97900
AlT   0.19179   0.18989   0.00000   0.02100
B   0.11016   0.22032   0.45485   1.00000
O-H1W   0.00000   0.00000   0.77957   0.44300
O1W   0.00000   0.00000   0.77957   0.35200
F1W   0.00000   0.00000   0.77957   0.20500
O2   0.06134   0.12268   0.48358   1.00000
O-H3V   0.26782   0.13391   0.51073   1.00000
O4   0.09302   0.18604   0.06911   1.00000
O5   0.18550   0.09275   0.09080   1.00000
O6   0.19708   0.18716   0.77670   1.00000
O7   0.28482   0.28505   0.07962   1.00000
O8   0.20962   0.27036   0.44127   1.00000