data_global
_chemical_name_mineral 'Oxy-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: L1z
;
_database_code_amcsd 0003961
_chemical_compound_source 'Cruziero pegmatite, Minas Gerais, Brazil'
_chemical_formula_sum 'Ca.071 Na.629 K.007 Ti.034 Al6.705 Fe2.014 Mn.036 Mg.296 Zn.031 Li.05 B3 Si5.832 F.249 O30.751 H3.321'
_cell_length_a 15.9842
_cell_length_b 15.9842
_cell_length_c 7.1581
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1583.836
_exptl_crystal_density_diffrn      3.210
_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   0.22528   0.07100   0.02030
NaX   0.00000   0.00000   0.22528   0.62900   0.02030
KX   0.00000   0.00000   0.22528   0.00700   0.02030
TiY   0.12454   0.06227   0.62850   0.01130   0.00805
AlY   0.12454   0.06227   0.62850   0.30870   0.00805
Fe3+Y   0.12454   0.06227   0.62850   0.18800   0.00805
Fe2+Y   0.12454   0.06227   0.62850   0.40930   0.00805
MnY   0.12454   0.06227   0.62850   0.01200   0.00805
MgY   0.12454   0.06227   0.62850   0.04330   0.00805
ZnY   0.12454   0.06227   0.62850   0.01030   0.00805
LiY   0.12454   0.06227   0.62850   0.01670   0.00805
AlZ   0.29848   0.26167   0.61089   0.93520   0.00490
Fe3Z   0.29848   0.26167   0.61089   0.01580   0.00490
FeZ   0.29848   0.26167   0.61089   0.02130   0.00490
MgZ   0.29848   0.26167   0.61089   0.02770   0.00490
B   0.11022   0.22044   0.45450   1.00000   0.00540
SiT   0.19198   0.18997   0.00000   0.97200   0.00428
AlT   0.19198   0.18997   0.00000   0.02800   0.00428
F1W   0.00000   0.00000   0.78150   0.24900   0.04000
O-H1W   0.00000   0.00000   0.78150   0.32100   0.04000
O1   0.00000   0.00000   0.78150   0.43000   0.04000
O2   0.06159   0.12318   0.48544   1.00000   0.01390
O3V   0.26860   0.13430   0.50965   1.00000   0.01080
O4   0.09318   0.18636   0.06852   1.00000   0.00880
O5   0.18686   0.09343   0.09141   1.00000   0.00930
O6   0.19789   0.18751   0.77579   1.00000   0.00700
O7   0.28532   0.28577   0.07937   1.00000   0.00670
O8   0.20975   0.27057   0.44099   1.00000   0.00800
H3   0.25900   0.12950   0.39600   1.00000   0.07000