data_global _chemical_name_mineral 'Hydroxylbastnasite-(Ce)' loop_ _publ_author_name 'Yang H' 'Dembowski R F' 'Conrad P G' 'Downs R T' _journal_name_full 'American Mineralogist' _journal_volume 93 _journal_year 2008 _journal_page_first 698 _journal_page_last 701 _publ_section_title ; Crystal structure and Raman spectrum of hydroxyl-bastnasite-(Ce), CeCO3(OH) Note: changed Ce3(z) to .2579 according to authors Locality: Trimouns, Luzenac, France ; _chemical_formula_sum '(Ce.5 Nd.24 La.23 Y.03) C O3.65 (F.35 H.65)' _cell_length_a 12.4112 _cell_length_b 12.4112 _cell_length_c 9.8511 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1314.144 _exptl_crystal_density_diffrn 4.936 _symmetry_space_group_name_H-M 'P -6' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x+y,-x,-z' '-y,x-y,z' 'x,y,-z' '-x+y,-x,z' '-y,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 Ce1 0.10990 0.22900 0.23950 0.50000 0.00750 Nd1 0.10990 0.22900 0.23950 0.24000 0.00750 La1 0.10990 0.22900 0.23950 0.23000 0.00750 Y1 0.10990 0.22900 0.23950 0.03000 0.00750 Ce2 0.43850 0.21710 0.25550 0.50000 0.00870 Nd2 0.43850 0.21710 0.25550 0.24000 0.00870 La2 0.43850 0.21710 0.25550 0.23000 0.00870 Y2 0.43850 0.21710 0.25550 0.03000 0.00870 Ce3 0.10500 0.55910 0.25790 0.50000 0.00770 Nd3 0.10500 0.55910 0.25790 0.24000 0.00770 La3 0.10500 0.55910 0.25790 0.23000 0.00770 Y3 0.10500 0.55910 0.25790 0.03000 0.00770 C1 0.48960 0.35710 0.00000 1.00000 0.01900 C2 0.20120 0.08930 0.00000 1.00000 0.01000 C3 0.30150 0.46690 0.00000 1.00000 0.02200 C4 0.55180 0.41780 0.50000 1.00000 0.01300 C5 0.23970 0.46560 0.50000 1.00000 0.01100 C6 0.20280 0.02550 0.50000 1.00000 0.01000 O1 0.48870 0.24790 0.00000 1.00000 0.02500 O2 0.49240 0.40520 0.11390 1.00000 0.01400 O3 0.02880 0.16900 0.00000 1.00000 0.01400 O4 0.23410 0.14900 0.11360 1.00000 0.01000 O5 0.16190 0.58750 0.00000 1.00000 0.02900 O6 0.25150 0.41950 0.11300 1.00000 0.01600 O7 0.49970 0.29930 0.50000 1.00000 0.01400 O8 0.51850 0.09620 0.38650 1.00000 0.01200 O9 0.35960 0.52420 0.50000 1.00000 0.01300 O10 0.17870 0.43330 0.38630 1.00000 0.01000 O11 0.08190 0.17990 0.50000 1.00000 0.01200 O12 0.25110 0.07380 0.38680 1.00000 0.01000 O-H1 0.00000 0.00000 0.26810 0.65000 0.01900 F1 0.00000 0.00000 0.26810 0.35000 0.01900 O-H2 0.66667 0.33333 0.23750 0.65000 0.02200 F2 0.66667 0.33333 0.23750 0.35000 0.02200 O-H3 0.33333 0.66667 0.23770 0.65000 0.01800 F3 0.33333 0.66667 0.23770 0.35000 0.01800 O-H4 0.32260 0.32120 0.32170 0.65000 0.01800 F4 0.32260 0.32120 0.32170 0.35000 0.01800 O-H5 0.34380 0.00020 0.17930 0.65000 0.01800 F5 0.34380 0.00020 0.17930 0.35000 0.01800 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 Ce1 0.00791 0.00662 0.00746 0.00328 0.00173 -0.00010 Nd1 0.00791 0.00662 0.00746 0.00328 0.00173 -0.00010 La1 0.00791 0.00662 0.00746 0.00328 0.00173 -0.00010 Y1 0.00791 0.00662 0.00746 0.00328 0.00173 -0.00010 Ce2 0.00619 0.00715 0.01206 0.00274 -0.00005 0.00288 Nd2 0.00619 0.00715 0.01206 0.00274 -0.00005 0.00288 La2 0.00619 0.00715 0.01206 0.00274 -0.00005 0.00288 Y2 0.00619 0.00715 0.01206 0.00274 -0.00005 0.00288 Ce3 0.00625 0.00717 0.00931 0.00299 -0.00019 0.00183 Nd3 0.00625 0.00717 0.00931 0.00299 -0.00019 0.00183 La3 0.00625 0.00717 0.00931 0.00299 -0.00019 0.00183 Y3 0.00625 0.00717 0.00931 0.00299 -0.00019 0.00183 C1 0.02091 0.01587 0.02072 0.01061 0.00000 0.00000 C2 0.00611 0.01337 0.00824 0.00256 0.00000 0.00000 C3 0.01672 0.02271 0.02155 0.00573 0.00000 0.00000 C4 0.01628 0.01096 0.01121 0.00913 0.00000 0.00000 C5 0.01865 0.00655 0.00515 0.00494 0.00000 0.00000 C6 0.01125 0.00699 0.00956 0.00400 0.00000 0.00000 O1 0.02315 0.02957 0.01126 0.00514 0.00000 0.00000 O2 0.02507 0.01163 0.00697 0.01039 -0.00075 -0.00124 O3 0.00602 0.01812 0.01395 0.00219 0.00000 0.00000 O4 0.00832 0.01286 0.00910 0.00598 -0.00206 -0.00329 O5 0.03082 0.03535 0.01499 0.01125 0.00000 0.00000 O6 0.01357 0.01455 0.00620 -0.00223 0.00119 0.00273 O7 0.01271 0.02244 0.01019 0.01170 0.00000 0.00000 O8 0.01829 0.01186 0.01005 0.01000 -0.00519 -0.00216 O9 0.01508 0.01439 0.00677 0.00436 0.00000 0.00000 O10 0.01262 0.01287 0.00621 0.00852 -0.00497 -0.00235 O11 0.01212 0.02296 0.01091 0.01594 0.00000 0.00000 O12 0.01217 0.00893 0.00587 0.00208 0.00321 0.00137 OH1 0.01603 0.01603 0.02355 0.00802 0.00000 0.00000 F1 0.01603 0.01603 0.02355 0.00802 0.00000 0.00000 OH2 0.01478 0.01478 0.03605 0.00739 0.00000 0.00000 F2 0.01478 0.01478 0.03605 0.00739 0.00000 0.00000 OH3 0.01448 0.01448 0.02562 0.00724 0.00000 0.00000 F3 0.01448 0.01448 0.02562 0.00724 0.00000 0.00000 OH4 0.01772 0.01448 0.02295 0.00898 -0.00044 -0.00175 F4 0.01772 0.01448 0.02295 0.00898 -0.00044 -0.00175 OH5 0.01799 0.02112 0.01619 0.01069 -0.00203 -0.00050 F5 0.01799 0.02112 0.01619 0.01069 -0.00203 -0.00050