data_global
_chemical_name_mineral 'Brownmillerite'
loop_
_publ_author_name
'Colville A'
'Geller S'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 28 
_journal_year 1972
_journal_page_first 3196
_journal_page_last 3200
_publ_section_title
;
 Crystal structures of Ca2Fe1.43Al0.57O5 and Ca2Fe1.28Al0.72O5
 _cod_database_code 1000040
;
_database_code_amcsd 0009431
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca2 (Fe1.4 Al.6) O5'
_cell_length_a 5.588
_cell_length_b 14.61
_cell_length_c 5.380
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 439.227
_exptl_crystal_density_diffrn      3.849
_symmetry_space_group_name_H-M 'I b m 2'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '-x,1/2+y,z'
  '1/2-x,+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,-y,1/2+z'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1   0.02700   0.10840   0.49100   1.00000
Fe1   0.00000   0.00000   0.00000   0.85000
Al1   0.00000   0.00000   0.00000   0.15000
Fe2   0.92930   0.25000   0.95160   0.55000
Al2   0.92930   0.25000   0.95160   0.45000
O1   0.25330   0.98560   0.25200   1.00000
O2   0.06870   0.14290   0.02690   1.00000
O3   0.86680   0.25000   0.61470   1.00000