data_1000471 _chemical_name_systematic ; Tribarium dilanthanum pentakis(carbonate) difluoride ; _chemical_name_mineral 'Cebaite (La)' _chemical_compound_source 'synthetic' _chemical_formula_structural 'Ba3 La2 (C O3)5 F2' _chemical_formula_sum 'Ba3 F2 La2 O15' _publ_section_title ; Crystal growth and structures of rare earth fluorocarbonates: I. Structures of Ba Sm (C O3)2 F and Ba3 La2 (C O3)5 F2: revision of the corresponding huanghoite and cebaite type structures ; loop_ _publ_author_name 'Mercier, N' 'Leblanc, M' _journal_name_full ; European Journal of Solid State Inorganic Chemistry ; _journal_coden_ASTM EJSCE5 _journal_volume 30 _journal_year 1993 _journal_page_first 195 _journal_page_last 205 _cell_length_a 21.47198(600) _cell_length_b 5.098(2) _cell_length_c 13.325(3) _cell_angle_alpha 90 _cell_angle_beta 94.96(3) _cell_angle_gamma 90 _cell_volume 1453.1 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'C 1 2/m 1' _symmetry_Int_Tables_number 12 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x,-y,z' '-x,-y,-z' '-x,y,-z' '1/2+x,1/2+y,z' '1/2+x,1/2-y,z' '1/2-x,1/2-y,-z' '1/2-x,1/2+y,-z' loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2.000 La3+ 3.000 F1- -1.000 O2- -2.000 C4+ 4.000 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 Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d Ba2 Ba2+ 4 i 0.1926(1) 0. 0.6005(1) 1. 0 d Ba3 Ba2+ 2 d 0. 0.5 0.5 1. 0 d Ba4 Ba2+ 4 i 0.3134(1) 0. 0.9049(1) 1. 0 d La1 La3+ 4 i 0.1053(1) 0. 0.2880(1) 1. 0 d La2 La3+ 4 i 0.4000(1) 0. 0.1851(1) 1. 0 d F1 F1- 4 i 0.1259(2) 0. 0.1121(3) 1. 0 d F2 F1- 4 i 0.4268(2) 0. 0.0141(2) 1. 0 d O1 O2- 8 j 0.0127(1) 0.2815(6) 0.1863(2) 1. 0 d O2 O2- 8 j 0.1213(1) 0.2810(6) 0.4425(2) 1. 0 d O3 O2- 4 i 0.0097(2) 0. 0.3871(3) 1. 0 d O4 O2- 8 j 0.2159(1) 0.2170(6) 0.2753(2) 1. 0 d O5 O2- 4 i 0.3063(2) 0. 0.2812(3) 1. 0 d O6 O2- 4 i 0.4005(2) 0. 0.7666(3) 1. 0 d O7 O2- 8 j 0.0779(1) 0.2193(6) 0.6579(2) 1. 0 d O8 O2- 4 i 0.1030(2) 0. 0.8687(3) 1. 0 d O9 O2- 8 j 0.1897(1) 0.2205(6) 0.9172(2) 1. 0 d O10 O2- 4 i 0.2940(2) 0. 0.4967(3) 1. 0 d C1 C4+ 4 i 0.5416(2) 0. 0.1997(3) 1. 0 d C2 C4+ 4 i 0.2467(2) 0. 0.2757(4) 1. 0 d C3 C4+ 4 i 0.0486(2) 0. 0.6452(4) 1. 0 d C4 C4+ 4 i 0.1612(2) 0. 0.9036(4) 1. 0 d C5 C4+ 4 i 0.3496(2) 0. 0.5397(4) 1. 0 d loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Ba1 0.0148(2) 0. 0.0013(1) 0.0129(2) 0. 0.0083(2) Ba2 0.0071(1) 0. -0.0001(1) 0.0073(2) 0. 0.0100(1) Ba3 0.0101(2) 0. -0.0009(1) 0.0089(2) 0. 0.0108(2) Ba4 0.0082(1) 0. 0.0001(1) 0.0095(1) 0. 0.0081(1) La1 0.0057(1) 0. -0.0001(1) 0.0052(1) 0. 0.0074(1) La2 0.0055(1) 0. -0.0001(1) 0.0051(1) 0. 0.0073(1) F1 0.0200(15) 0. 0.0026(12) 0.0173(18) 0. 0.0143(14) F2 0.0139(13) 0. 0.0017(11) 0.0232(19) 0. 0.0122(14) O1 0.0093(9) -0.0020(8) -0.0005(8) 0.0073(11) -0.0002(9) 0.0160(11) O2 0.0206(12) -0.0064(10) -0.0010(9) 0.0098(13) -0.0019(10) 0.0145(11) O3 0.0070(14) 0. -0.0023(12) 0.0212(22) 0. 0.0164(17) O4 0.0129(10) 0.0010(9) -0.0027(9) 0.0061(12) 0.0001(11) 0.0218(12) O5 0.0077(14) 0. 0.0011(13) 0.0242(23) 0. 0.0155(17) O6 0.0062(13) 0. -0.0013(11) 0.0134(18) 0. 0.0140(16) O7 0.0141(10) -0.0038(9) 0.0014(8) 0.0124(12) -0.0023(10) 0.0129(10) O8 0.0104(14) 0. -0.0045(13) 0.0107(18) 0. 0.0177(17) O9 0.0109(10) -0.0013(8) -0.0017(8) 0.0082(12) -0.0016(10) 0.0176(11) O10 0.0116(15) 0. -0.0007(13) 0.0167(20) 0. 0.0157(17) C1 0.0064(16) 0. 0.0012(13) 0.0084(20) 0. 0.0083(17) C2 0.0097(18) 0. -0.0022(15) 0.0083(20) 0. 0.0096(19) C3 0.0090(17) 0. -0.0008(13) 0.0077(21) 0. 0.0077(16) C4 0.0091(17) 0. -0.0004(14) 0.0080(21) 0. 0.0110(19) C5 0.0101(18) 0. 0.0017(15) 0.0098(21) 0. 0.0082(19) _refine_ls_R_factor_all 0.022