data_global
_chemical_name_mineral 'Schorl'
loop_
_publ_author_name
'Bosi F'
'Andreozzi G B'
'Federico M'
'Graziani G'
'Lucchesi S'
_journal_name_full 'American Mineralogist'
_journal_volume 90 
_journal_year 2005
_journal_page_first 1784
_journal_page_last 1792
_publ_section_title
;
 Crystal chemistry of the elbaite-schorl series
 Sample: L4b
;
_database_code_amcsd 0003958
_chemical_compound_source 'Cruziero pegmatite, Minas Gerais, Brazil'
_chemical_formula_sum 'Ca.009 Na.632 K.009 Ti.023 Al6.898 Fe1.774 Mn.124 Zn.067 Li.172 Mg.012 B3 Si5.929 F.295 O30.705 H3.363'
_cell_length_a 15.9658
_cell_length_b 15.9658
_cell_length_c 7.1487
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1578.117
_exptl_crystal_density_diffrn      3.199
_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
CaX   0.00000   0.00000   0.22748   0.00900   0.02340
NaX   0.00000   0.00000   0.22748   0.63200   0.02340
KX   0.00000   0.00000   0.22748   0.00900   0.02340
TiY   0.12424   0.06212   0.62749   0.00770   0.00755
AlY   0.12424   0.06212   0.62749   0.35230   0.00755
Fe3+Y   0.12424   0.06212   0.62749   0.13930   0.00755
Fe2+Y   0.12424   0.06212   0.62749   0.37970   0.00755
MnY   0.12424   0.06212   0.62749   0.04130   0.00755
ZnY   0.12424   0.06212   0.62749   0.02230   0.00755
LiY   0.12424   0.06212   0.62749   0.05730   0.00755
AlZ   0.29832   0.26140   0.61065   0.96180   0.00480
Fe3Z   0.29832   0.26140   0.61065   0.02750   0.00480
FeZ   0.29832   0.26140   0.61065   0.00870   0.00480
MgZ   0.29832   0.26140   0.61065   0.00200   0.00480
B   0.11013   0.22026   0.45520   1.00000   0.00540
SiT   0.19190   0.18991   0.00000   0.98820   0.00400
AlT   0.19190   0.18991   0.00000   0.01180   0.00400
F1W   0.00000   0.00000   0.78097   0.29500   0.04500
O-H1W   0.00000   0.00000   0.78097   0.36300   0.04500
O1   0.00000   0.00000   0.78097   0.34200   0.04500
O2   0.06147   0.12294   0.48621   1.00000   0.01520
O3V   0.26860   0.13430   0.50962   1.00000   0.01040
O4   0.09339   0.18678   0.06905   1.00000   0.00860
O5   0.18714   0.09357   0.09126   1.00000   0.00850
O6   0.19779   0.18738   0.77572   1.00000   0.00690
O7   0.28519   0.28571   0.07954   1.00000   0.00620
O8   0.20980   0.27072   0.44095   1.00000   0.00770
H3   0.26100   0.13050   0.39000   1.00000   0.06000