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 TMl2ap
;
_database_code_amcsd 0007050
_chemical_compound_source 'Cruziero, Minas Gerais, Brazil'
_chemical_formula_sum 'Na.633 K.013 Fe1.668 Al6.675 Mg.663 Ti.051 Li.012 Zn.009 Si5.91 B3 O30.823 F.177 H3.512'
_cell_length_a 15.9659
_cell_length_b 15.9659
_cell_length_c 7.1693
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1582.684
_exptl_crystal_density_diffrn      3.167
_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   0.22780   0.63300
KX   0.00000   0.00000   0.22780   0.01300
Fe2+Y   0.12397   0.06199   0.63021   0.50000
AlY   0.12397   0.06199   0.63021   0.42700
MgY   0.12397   0.06199   0.63021   0.04700
Ti4+Y   0.12397   0.06199   0.63021   0.01700
LiY   0.12397   0.06199   0.63021   0.00400
ZnY   0.12397   0.06199   0.63021   0.00300
AlZ   0.29824   0.26159   0.61062   0.88400
MgZ   0.29824   0.26159   0.61062   0.08700
Fe2+Z   0.29824   0.26159   0.61062   0.01400
Fe3+Z   0.29824   0.26159   0.61062   0.01400
SiT   0.19183   0.18984   0.00000   0.98500
AlT   0.19183   0.18984   0.00000   0.01500
B   0.11011   0.22022   0.45451   1.00000
O-H1W   0.00000   0.00000   0.77754   0.51200
O1W   0.00000   0.00000   0.77754   0.31100
F1W   0.00000   0.00000   0.77754   0.17700
O2   0.06144   0.12288   0.48679   1.00000
O-H3V   0.26680   0.13340   0.50999   1.00000
O4   0.09336   0.18672   0.06897   1.00000
O5   0.18643   0.09322   0.09130   1.00000
O6   0.19705   0.18667   0.77613   1.00000
O7   0.28512   0.28544   0.07885   1.00000
O8   0.20971   0.27044   0.44066   1.00000