data_global
_chemical_name_mineral 'Ominelite'
loop_
_publ_author_name
'Dzikowski T J'
'Groat L A'
'Grew E S'
_journal_name_full 'American Mineralogist'
_journal_volume 92 
_journal_year 2007
_journal_page_first 863
_journal_page_last 872
_publ_section_title
;
 The geometric effects of VFe2+ for VMg substitution on the crystal structures
 of the grandidierite-ominelite series
 Sample: ominelite
;
_database_code_amcsd 0004355
_chemical_formula_sum 'Fe Al3 B Si O9'
_cell_length_a 10.363
_cell_length_b 11.129
_cell_length_c 5.769
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 665.338
_exptl_crystal_density_diffrn      3.191
_symmetry_space_group_name_H-M 'P b n m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe   0.09578   0.21908   0.25000   0.00710
Al1   0.00000   0.00000   0.00000   0.00490
Al2   0.50000   0.00000   0.00000   0.00530
Al3   0.22669   0.44840   0.25000   0.00470
B   0.25090   0.00030   0.75000   0.00560
Si   0.43501   0.26359   0.25000   0.00510
O1   0.27760   0.29090   0.25000   0.00830
O2   0.11740   0.01930   0.25000   0.00570
O3   0.12100  -0.00440   0.75000   0.00700
O4   0.47410   0.12180   0.25000   0.00700
O5   0.54630   0.09640   0.75000   0.00560
O6  -0.00668   0.16967  -0.02380   0.00790
O7   0.18078   0.50114  -0.04520   0.00750
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
Fe 0.00850 0.00630 0.00660 -0.00174 0.00000 0.00000
Al1 0.00490 0.00580 0.00390 0.00030 -0.00010 0.00000
Al2 0.00430 0.00760 0.00410 -0.00020 0.00000 0.00080
Al3 0.00400 0.00630 0.00390 -0.00030 0.00000 0.00000
B 0.00520 0.00770 0.00400 0.00050 0.00000 0.00000
Si 0.00580 0.00470 0.00500 -0.00010 0.00000 0.00000
O1 0.00530 0.00730 0.01230 0.00110 0.00000 0.00000
O2 0.00560 0.00690 0.00450 0.00040 0.00000 0.00000
O3 0.00460 0.01060 0.00580 -0.00030 0.00000 0.00000
O4 0.00920 0.00540 0.00620 0.00100 0.00000 0.00000
O5 0.00630 0.00530 0.00520 -0.00010 0.00000 0.00000
O6 0.01110 0.00630 0.00630 -0.00040 -0.00210 0.00020
O7 0.00490 0.01290 0.00460 0.00020 0.00000 0.00080