data_global
_chemical_name_mineral 'Grandidierite'
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: G4
;
_database_code_amcsd 0004350
_chemical_compound_source 'Sahakondra, Ampamatoa, Madagascar'
_chemical_formula_sum '(Mg.818 Fe.182) Al3 B Si O9'
_cell_length_a 10.3317
_cell_length_b 10.9904
_cell_length_c 5.7634
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 654.431
_exptl_crystal_density_diffrn      2.983
_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_occupancy
_atom_site_U_iso_or_equiv
Mg   0.09292   0.21903   0.25000   0.81800   0.01030
Fe   0.09292   0.21903   0.25000   0.18200   0.01030
Al1   0.00000   0.00000   0.00000   1.00000   0.00780
Al2   0.50000   0.00000   0.00000   1.00000   0.00800
Al3   0.22643   0.44795   0.25000   1.00000   0.00840
B   0.25120   0.00030   0.75000   1.00000   0.00990
Si   0.43376   0.26334   0.25000   1.00000   0.00850
O1   0.27550   0.28880   0.25000   1.00000   0.01130
O2   0.11840   0.02160   0.25000   1.00000   0.00900
O3   0.12120  -0.00360   0.75000   1.00000   0.00940
O4   0.47390   0.12010   0.25000   1.00000   0.01010
O5   0.54630   0.09970   0.75000   1.00000   0.00890
O6  -0.00720   0.17080  -0.02250   1.00000   0.01020
O7   0.18070   0.50117  -0.04530   1.00000   0.01070
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
Mg 0.01240 0.01010 0.00850 -0.00170 0.00000 0.00000
Fe 0.01240 0.01010 0.00850 -0.00170 0.00000 0.00000
Al1 0.00850 0.00840 0.00640 0.00020 0.00010 0.00000
Al2 0.00780 0.00960 0.00660 -0.00010 0.00020 0.00050
Al3 0.00810 0.00970 0.00730 -0.00020 0.00000 0.00000
B 0.01100 0.01000 0.00900 0.00080 0.00000 0.00000
Si 0.00960 0.00820 0.00760 -0.00020 0.00000 0.00000
O1 0.01000 0.00950 0.01430 -0.00010 0.00000 0.00000
O2 0.00860 0.01070 0.00750 -0.00010 0.00000 0.00000
O3 0.00870 0.01210 0.00750 0.00030 0.00000 0.00000
O4 0.01270 0.00910 0.00850 0.00100 0.00000 0.00000
O5 0.00940 0.00920 0.00800 -0.00040 0.00000 0.00000
O6 0.01290 0.00840 0.00940 0.00030 -0.00180 0.00030
O7 0.00890 0.01510 0.00790 0.00050 0.00020 0.00100