data_global
_chemical_name_mineral 'Elbaite'
loop_
_publ_author_name
'Diego Gatta G'
'Danisi R M'
'Adamo I'
'Meven M'
'Diella V'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 39 
_journal_year 2012
_journal_page_first 577
_journal_page_last 588
_publ_section_title
;
 A single-crystal neutron and X-ray diffraction study of elbaite
 Note: neutron data
;
_database_code_amcsd 0019364
_chemical_compound_source 'pegmatite dikes near Sao Jose da Safira, Minas Gerais, Brazil'
_chemical_formula_sum 'Na.73 Ca.06 Al7.23 Li1.02 Fe.42 Mn.18 Mg.06 B3 Si6 H3.46 F.54 O30.46'
_cell_length_a 15.8560
_cell_length_b 15.8560
_cell_length_c 7.1079
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1547.602
_exptl_crystal_density_diffrn      3.084
_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   0.23560   0.73000   0.01800
CaX   0.00000   0.00000   0.23560   0.06000   0.01800
AlY   0.12450   0.06225   0.63100   0.41000   0.00400
LiY   0.12450   0.06225   0.63100   0.34000   0.00400
FeY   0.12450   0.06225   0.63100   0.14000   0.00400
MnY   0.12450   0.06225   0.63100   0.06000   0.00400
MgY   0.12450   0.06225   0.63100   0.02000   0.00400
AlZ   0.29730   0.26010   0.61170   1.00000   0.00430
B   0.10929   0.21858   0.45410   1.00000   0.00420
SiT   0.19180   0.19000   0.00040   1.00000   0.00210
H   0.26240   0.13120   0.37340   1.00000   0.02400
F1   0.00000   0.00000   0.78290   0.54000   0.05300
O-H1   0.00000   0.00000   0.78290   0.46000   0.05300
O2   0.06060   0.12120   0.48430   1.00000   0.01400
O3   0.26900   0.13450   0.50840   1.00000   0.00820
O4   0.09298   0.18596   0.07260   1.00000   0.00710
O5   0.18660   0.09330   0.09460   1.00000   0.00690
O6   0.19640   0.18610   0.77560   1.00000   0.00440
O7   0.28620   0.28580   0.07990   1.00000   0.00410
O8   0.21000   0.27100   0.44140   1.00000   0.00510
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
H 0.04100 0.02600 0.01200 0.02050 0.00200 0.00100
F1 0.07400 0.07400 0.01100 0.03520 0.00000 0.00000
O-H1 0.07400 0.07400 0.01100 0.03520 0.00000 0.00000
O2 0.02000 0.00500 0.01200 0.00250 0.00050 0.00100