data_global
_chemical_name_mineral 'Elbaite'
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: 66c
;
_database_code_amcsd 0003949
_chemical_compound_source 'Cruziero pegmatite, Minas Gerais, Brazil'
_chemical_formula_sum 'Na.549 Ca.018 Al7.606 Mn.031 Li1.363 Si6 B3 O30.681 F.319 H3.762'
_cell_length_a 15.8318
_cell_length_b 15.8318
_cell_length_c 7.0998
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1541.123
_exptl_crystal_density_diffrn      3.011
_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
NaX   0.00000   0.00000   0.23136   0.54900   0.02130
CaX   0.00000   0.00000   0.23136   0.01800   0.02130
AlY   0.12312   0.06156   0.63440   0.53530   0.00670
MnY   0.12312   0.06156   0.63440   0.01030   0.00670
LiY   0.12312   0.06156   0.63440   0.45430   0.00670
AlZ   0.29670   0.25987   0.60996   1.00000   0.00524
SiT   0.19197   0.18988   0.00000   1.00000   0.00416
B   0.10903   0.21806   0.45468   1.00000   0.00510
O-H1W   0.00000   0.00000   0.78239   0.68100   0.04090
F1W   0.00000   0.00000   0.78239   0.31900   0.04090
O2   0.06015   0.12030   0.48966   0.97300   0.01410
O-H2   0.06015   0.12030   0.48966   0.02700   0.01410
O-H3V   0.26544   0.13272   0.50744   1.00000   0.01150
O4   0.09365   0.18730   0.07309   1.00000   0.00780
O5   0.18746   0.09373   0.09545   1.00000   0.00790
O6   0.19541   0.18490   0.77503   1.00000   0.00660
O7   0.28626   0.28609   0.07879   1.00000   0.00570
O8   0.20937   0.26983   0.43938   1.00000   0.00700