data_Calcium etc 2 _chemical_name_systematic 'Calcium aluminium iron oxide (2/0.6/1.4/5)' _chemical_formula_structural 'Ca2 Fe1.40 Al0.60 O5' _chemical_formula_sum 'Al.6 Ca2 Fe1.4 O5' _publ_section_title ; Crystal structures of Ca~2~ Fe~1.43~ Al~0.57~ O~5~ and Ca~2~ Fe~1.28~ Al~0.72~ O~5~ ; loop_ _publ_author_name 'Colville, A A' 'Geller, S' _journal_name_full 'Acta Crystallographica B (24,1968-38,1982)' _journal_coden_ASTM ACBCAR _journal_volume 28 _journal_year 1972 _journal_page_first 3196 _journal_page_last 3200 _cell_length_a 5.588(5) _cell_length_b 14.61(2) _cell_length_c 5.380(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 439.2 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'I b m 2' _symmetry_Int_Tables_number 46 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,z' 'x,1/2-y,z' '-x,1/2+y,z' '1/2+x,1/2+y,1/2+z' '1/2-x,1/2-y,1/2+z' '1/2+x,-y,1/2+z' '1/2-x,y,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number Ca2+ 2.000 Fe3+ 3.000 Al3+ 3.000 O2- -2.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Ca1 Ca2+ 8 c 0.0270(1) 0.1084(1) 0.4910(3) 1. 0 d Fe1 Fe3+ 4 a 0. 0. 0. 0.85 0 d Al1 Al3+ 4 a 0. 0. 0. 0.15 0 d Fe2 Fe3+ 4 b 0.9293(2) 0.25 0.9516(4) 0.55 0 d Al2 Al3+ 4 b 0.9293(2) 0.25 0.9516(4) 0.45 0 d O1 O2- 8 c 0.2533(8) 0.9856(2) 0.2520(8) 1. 0 d O2 O2- 8 c 0.0687(6) 0.1429(2) 0.0269(8) 1. 0 d O3 O2- 4 b 0.8668(8) 0.25 0.6147(9) 1. 0 d _refine_ls_R_factor_all 0.029 data_Calcium etc 3 _chemical_name_systematic 'Calcium iron aluminium oxide (2/1.3/0.7/5)' _chemical_formula_structural 'Ca2 Fe1.28 Al0.72 O5' _chemical_formula_sum 'Al.72 Ca2 Fe1.28 O5' _publ_section_title ; Crystal structures of Ca~2~ Fe~1.43~ Al~0.57~ O~5~ and Ca~2~ Fe~1.28~ Al~0.72~ O~5~ ; loop_ _publ_author_name 'Colville, A A' 'Geller, S' _journal_name_full 'Acta Crystallographica B (24,1968-38,1982)' _journal_coden_ASTM ACBCAR _journal_volume 28 _journal_year 1972 _journal_page_first 3196 _journal_page_last 3200 _cell_length_a 5.583(5) _cell_length_b 14.58(2) _cell_length_c 5.374(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 437.4 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'I b m 2' _symmetry_Int_Tables_number 46 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,z' 'x,1/2-y,z' '-x,1/2+y,z' '1/2+x,1/2+y,1/2+z' '1/2-x,1/2-y,1/2+z' '1/2+x,-y,1/2+z' '1/2-x,y,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number Ca2+ 2.000 Fe3+ 3.000 Al3+ 3.000 O2- -2.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Ca1 Ca2+ 8 c 0.0270(2) 0.1084(1) 0.4907(3) 1. 0 d Fe1 Fe3+ 4 a 0. 0. 0. 0.83 0 d Al1 Al3+ 4 a 0. 0. 0. 0.17 0 d Fe2 Fe3+ 4 b 0.9291(2) 0.25 0.9520(4) 0.45 0 d Al2 Al3+ 4 b 0.9291(2) 0.25 0.9520(4) 0.55 0 d O1 O2- 8 c 0.2525(9) 0.9859(2) 0.2503(9) 1. 0 d O2 O2- 8 c 0.0683(6) 0.1429(3) 0.256(9) 1. 0 d O3 O2- 4 b 0.8653(9) 0.25 0.6133(9) 1. 0 d _refine_ls_R_factor_all 0.032 data_tetracalcium _chemical_name_systematic 'Diiron(III) dialuminium tetracalcium oxide' _chemical_formula_structural 'Fe2 O3 Al2 O3 (Ca O)4' _chemical_formula_sum 'Al2 Ca4 Fe2 O10' _publ_section_title ; Structure du Ferrite Bicalcique et de la Brownmillerite ; loop_ _publ_author_name 'Bertaut, E F' 'Blum, P' 'Sagnieres, A' _journal_name_full 'Acta Crystallographica (1,1948-23,1967)' _journal_coden_ASTM ACCRA9 _journal_volume 12 _journal_year 1959 _journal_page_first 149 _journal_page_last 159 _cell_length_a 5.58 _cell_length_b 14.5 _cell_length_c 5.34 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 432.1 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P c m n' _symmetry_Int_Tables_number 62 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_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,-y,-z' '1/2+x,1/2+y,1/2-z' 'x,1/2-y,z' '1/2-x,y,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number Fe3+ 3.000 Al3+ 3.000 Ca2+ 2.000 O2- -2.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Fe1 Fe3+ 4 a 0. 0. 0. 0.5 0 d Al1 Al3+ 4 a 0. 0. 0. 0.5 0 d Fe2 Fe3+ 4 c -0.072 0.25 -0.055 0.5 0 d Al2 Al3+ 4 c -0.072 0.25 -0.055 0.5 0 d Ca1 Ca2+ 8 d 0.028 0.112 0.48 1. 0 d O1 O2- 8 d 0.25 -0.015 0.25 1. 0 d O2 O2- 8 d 0.055 0.133 0. 1. 0 d O3 O2- 4 c -0.137 0.25 0.607 1. 0 d data_Brownmillerite _chemical_name_systematic ; Calcium iron(III) aluminium oxide (2/1.5/0.5/5) ; _chemical_name_mineral 'Brownmillerite' _chemical_formula_structural 'Ca2 Fe Al O5' _chemical_formula_sum 'Al Ca2 Fe O5' _publ_section_title ; The Crystal Structure of Brownmillerite, Ca2 Fe Al O5 ; loop_ _publ_author_name 'Colville, A A' 'Geller, S' _journal_name_full 'Acta Crystallographica B (24,1968-38,1982)' _journal_coden_ASTM ACBCAR _journal_volume 27 _journal_year 1971 _journal_page_first 2311 _journal_page_last 2315 _cell_length_a 5.584(5) _cell_length_b 14.60(1) _cell_length_c 5.374(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 438.1 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'I b m 2' _symmetry_Int_Tables_number 46 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,z' 'x,1/2-y,z' '-x,1/2+y,z' '1/2+x,1/2+y,1/2+z' '1/2-x,1/2-y,1/2+z' '1/2+x,-y,1/2+z' '1/2-x,y,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number Ca2+ 2.000 Fe3+ 3.000 Al3+ 3.000 O2- -2.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Ca1 Ca2+ 8 c 0.0273(2) 0.1087(1) 0.4920(3) 1. 0 d Fe1 Fe3+ 4 a 0. 0. 0. 0.76 0 d Fe2 Fe3+ 4 b 0.9283 0.25 0.9533 0.24 0 d Al1 Al3+ 4 a 0. 0. 0. 0.24 0 d Al2 Al3+ 4 b 0.9283 0.25 0.9533 0.76 0 d O1 O2- 8 c 0.2523(10) 0.9861(2) 0.2491(10) 1. 0 d O2 O2- 8 c 0.0680(7) 0.1493(3) 0.0246(9) 1. 0 d O3 O2- 4 b 0.8607(10) 0.25 0.6193(11) 1. 0 d _refine_ls_R_factor_all 0.027 data_Brownmillerite 2 _chemical_name_systematic ; Iron(III) aluminium oxide bis(calcium oxide) * ; _chemical_name_mineral 'Brownmillerite' _chemical_formula_structural 'Fe Al O3 (Ca O)2' _chemical_formula_sum 'Al Ca2 Fe O5' _publ_section_title ; La structure du ferrite dicalcique et de la Brownmillerite. ; loop_ _publ_author_name 'Bertaut, F' 'Blum, P' 'Sagnieres, A' _journal_name_full 'Acta Crystallographica (1,1948-23,1967)' _journal_coden_ASTM ACCRA9 _journal_volume 12 _journal_year 1959 _journal_page_first 149 _journal_page_last 159 _cell_length_a 5.58 _cell_length_b 14.5 _cell_length_c 5.34 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 432.1 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P c m n' _symmetry_Int_Tables_number 62 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_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,-y,-z' '1/2+x,1/2+y,1/2-z' 'x,1/2-y,z' '1/2-x,y,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number Fe3+ 3.000 Al3+ 3.000 Ca2+ 2.000 O2- -2.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Fe1 Fe3+ 4 a 0. 0. 0. 0.5 0 d Al1 Al3+ 4 a 0. 0. 0. 0.5 0 d Fe2 Fe3+ 4 c -0.072 0.25 -0.055 0.5 0 d Al2 Al3+ 4 c -0.072 0.25 -0.055 0.5 0 d Ca1 Ca2+ 8 d 0.028 0.112 0.48 1. 0 d O1 O2- 8 d 0.25 -0.015 0.25 1. 0 d O2 O2- 8 d 0.055 0.133 0. 1. 0 d O3 O2- 4 c -0.137 0.25 0.607 1. 0 d