data_9005662
_chemical_name 'Oxy-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 TMl4aa
 Locality: Cruziero, Minas Gerais, Brazil
;
_chemical_formula_sum 'Na.712 K.009 Al6.429 Fe1.617 Mg.879 Ti.051 Mn.027 Zn.024
_cell_length_a 15.9664
_cell_length_b 15.9664
_cell_length_c 7.1758
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1584.218
_symmetry_space_group_name_H-M 'R 3 m'
loop_
_symmetry_equiv_pos_as_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   0.22844   0.71200
KX   0.00000   0.00000   0.22844   0.00900
AlY   0.12399   0.06199   0.63070   0.37900
Fe2+Y   0.12399   0.06199   0.63070   0.36500
MgY   0.12399   0.06199   0.63070   0.11500
Fe3+Y   0.12399   0.06199   0.63070   0.10400
Ti4+Y   0.12399   0.06199   0.63070   0.01700
Mn2+Y   0.12399   0.06199   0.63070   0.00900
ZnY   0.12399   0.06199   0.63070   0.00800
LiY   0.12399   0.06199   0.63070   0.00400
AlZ   0.29828   0.26164   0.61100   0.87600
MgZ   0.29828   0.26164   0.61100   0.08900
Fe3+Z   0.29828   0.26164   0.61100   0.03500
SiT   0.19182   0.18989   0.00000   0.99400
AlT   0.19182   0.18989   0.00000   0.00600
B   0.11022   0.22044   0.45478   1.00000
O1W   0.00000   0.00000   0.77812   0.70300
F1W   0.00000   0.00000   0.77812   0.15700
O-H1W   0.00000   0.00000   0.77812   0.14000
O2   0.06138   0.12276   0.48610   1.00000
O3V   0.26658   0.13329   0.51046   1.00000
O4   0.09323   0.18646   0.06933   1.00000
O5   0.18610   0.09305   0.09110   1.00000
O6   0.19691   0.18673   0.77645   1.00000
O7   0.28504   0.28535   0.07914   1.00000
O8   0.20966   0.27054   0.44110   1.00000