data_global
_chemical_name_mineral 'Bridgmanite'
loop_
_publ_author_name
'Kojitani H'
'Katsura T'
'Akaogi M'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 34 
_journal_year 2007
_journal_page_first 257
_journal_page_last 267
_publ_section_title
;
 Aluminum substitution mechanisms in perovskite-type MgSiO3: an investigation by Rietveld analysis
 Sample: Stoichiometric with xAl = 0.05
;
_database_code_amcsd 0009080
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Mg.975 Al.05 Si.975 O3'
_cell_length_a 4.7783
_cell_length_b 4.9327
_cell_length_c 6.9051
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 162.753
_exptl_crystal_density_diffrn      4.099
_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   0.98480   0.05560   0.25000   0.97500   0.00874
Al   0.98470   0.05480   0.25000   0.02500   0.00874
Si   0.00000   0.50000   0.00000   0.97500   0.00963
Al   0.00000   0.50000   0.00000   0.02500   0.00963
O1   0.10580   0.46400   0.25000   1.00000   0.01140
O2   0.69440   0.29860   0.05290   1.00000   0.01140