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 TMl2al
;
_database_code_amcsd 0007051
_chemical_compound_source 'Cruziero, Minas Gerais, Brazil'
_chemical_formula_sum 'Na.678 K.013 Fe1.725 Al6.798 Mg.498 Mn.048 Zn.039 Ti.03 Li.024 Si5.838 B3 O30.821 F.178 H3.538'
_cell_length_a 15.9736
_cell_length_b 15.9736
_cell_length_c 7.1644
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1583.128
_exptl_crystal_density_diffrn      3.182
_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   0.22668   0.67800
KX   0.00000   0.00000   0.22668   0.01300
Fe2+Y   0.12423   0.06211   0.62941   0.50700
AlY   0.12423   0.06211   0.62941   0.41800
MgY   0.12423   0.06211   0.62941   0.02800
Mn2+Y   0.12423   0.06211   0.62941   0.01600
ZnY   0.12423   0.06211   0.62941   0.01300
Ti4+Y   0.12423   0.06211   0.62941   0.01000
LiY   0.12423   0.06211   0.62941   0.00800
AlZ   0.29833   0.26162   0.61077   0.89700
MgZ   0.29833   0.26162   0.61077   0.06900
Fe2+Z   0.29833   0.26162   0.61077   0.01900
Fe3+Z   0.29833   0.26162   0.61077   0.01500
SiT   0.19193   0.18995   0.00000   0.97300
AlT   0.19193   0.18995   0.00000   0.02700
B   0.11017   0.22034   0.45467   1.00000
O-H1W   0.00000   0.00000   0.77878   0.53800
O1W   0.00000   0.00000   0.77878   0.28300
F1W   0.00000   0.00000   0.77878   0.17800
O2   0.06149   0.12298   0.48599   1.00000
O-H3V   0.26753   0.13376   0.50982   1.00000
O4   0.09333   0.18666   0.06922   1.00000
O5   0.18660   0.09330   0.09133   1.00000
O6   0.19735   0.18704   0.77584   1.00000
O7   0.28527   0.28559   0.07921   1.00000
O8   0.20979   0.27061   0.44070   1.00000