data_global _chemical_name_mineral 'Laachite' loop_ _publ_author_name 'Chukanov N V' 'Krivovichev S V' 'Pakhomova A S' 'Pekov I V' 'Schafer C' 'Vigasina M F' 'Van K V' _journal_name_full 'European Journal of Mineralogy' _journal_volume 26 _journal_year 2011 _journal_page_first 103 _journal_page_last 111 _publ_section_title ; Laachite, (Ca,Mn)2Zr2Nb2TiFeO14, a new zirconolite-related mineral from the Eifel volcanic region, Germany ; _database_code_amcsd 0020511 _chemical_compound_source 'Laach Lake volcano, Eifel region, Germany' _chemical_formula_sum 'Nb1.54 Ti1.3 Al.16 Ca.6 Mn1.18 Ce.3 La.1 Nd.1 Th.28 Y.2 Zr1.56 Fe.68 O14' _cell_length_a 7.3119 _cell_length_b 14.1790 _cell_length_c 10.1700 _cell_angle_alpha 90 _cell_angle_beta 90.072 _cell_angle_gamma 90 _cell_volume 1054.378 _exptl_crystal_density_diffrn 5.392 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-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 Nb1 0.00000 0.38313 0.25000 0.44000 0.00738 Ti1 0.00000 0.38313 0.25000 0.40000 0.00738 Al1 0.00000 0.38313 0.25000 0.16000 0.00738 Nb2 -0.25000 0.75000 0.00000 0.82000 0.01035 Ti2 -0.25000 0.75000 0.00000 0.18000 0.01035 Ti3 0.00000 0.88224 0.25000 0.72000 0.01061 Nb3 0.00000 0.88224 0.25000 0.28000 0.01061 Ca1 -0.50000 0.63156 0.25000 0.28000 0.00655 Mn1 -0.50000 0.63156 0.25000 0.26000 0.00655 Ce1 -0.50000 0.63156 0.25000 0.16000 0.00655 La1 -0.50000 0.63156 0.25000 0.05000 0.00655 Nd1 -0.50000 0.63156 0.25000 0.05000 0.00655 Th1 -0.50000 0.63156 0.25000 0.14000 0.00655 Y1 -0.50000 0.63156 0.25000 0.06000 0.00655 Ca2 0.00000 0.63249 0.25000 0.32000 0.00837 Mn2 0.00000 0.63249 0.25000 0.28000 0.00837 Ce2 0.00000 0.63249 0.25000 0.14000 0.00837 La2 0.00000 0.63249 0.25000 0.05000 0.00837 Nd2 0.00000 0.63249 0.25000 0.05000 0.00837 Th2 0.00000 0.63249 0.25000 0.14000 0.00837 Y2 0.00000 0.63249 0.25000 0.02000 0.00837 Zr1 -0.24980 0.48304 0.01391 0.78000 0.00988 Mn3 -0.24980 0.48304 0.01391 0.22000 0.00988 Fe1 -0.29920 0.24390 -0.00901 0.34000 0.05016 Mn4 -0.29920 0.24390 -0.00901 0.10000 0.05016 Y3 -0.29920 0.24390 -0.00901 0.06000 0.05016 O1 -0.25248 0.62075 0.08905 1.00000 0.00894 O2 -0.03977 0.98257 0.12119 1.00000 0.01297 O3 0.03600 0.48118 0.11947 1.00000 0.01699 O4 -0.25210 0.13947 0.10165 1.00000 0.01282 O5 -0.05679 0.78155 0.12714 1.00000 0.01263 O6 0.05878 0.28280 0.12530 1.00000 0.01353 O7 -0.24932 0.38714 0.17805 1.00000 0.01417 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 Nb1 0.00932 0.00521 0.00759 0.00000 -0.00081 0.00000 Ti1 0.00932 0.00521 0.00759 0.00000 -0.00081 0.00000 Al1 0.00932 0.00521 0.00759 0.00000 -0.00081 0.00000 Nb2 0.01232 0.00973 0.00900 0.00234 -0.00182 0.00080 Ti2 0.01232 0.00973 0.00900 0.00234 -0.00182 0.00080 Ti3 0.01009 0.01288 0.00887 0.00000 0.00096 0.00000 Nb3 0.01009 0.01288 0.00887 0.00000 0.00096 0.00000 Ca1 0.00549 0.00928 0.00488 0.00000 0.00079 0.00000 Mn1 0.00549 0.00928 0.00488 0.00000 0.00079 0.00000 Ce1 0.00549 0.00928 0.00488 0.00000 0.00079 0.00000 La1 0.00549 0.00928 0.00488 0.00000 0.00079 0.00000 Nd1 0.00549 0.00928 0.00488 0.00000 0.00079 0.00000 Th1 0.00549 0.00928 0.00488 0.00000 0.00079 0.00000 Y1 0.00549 0.00928 0.00488 0.00000 0.00079 0.00000 Ca2 0.00822 0.00897 0.00793 0.00000 -0.00015 0.00000 Mn2 0.00822 0.00897 0.00793 0.00000 -0.00015 0.00000 Ce2 0.00822 0.00897 0.00793 0.00000 -0.00015 0.00000 La2 0.00822 0.00897 0.00793 0.00000 -0.00015 0.00000 Nd2 0.00822 0.00897 0.00793 0.00000 -0.00015 0.00000 Th2 0.00822 0.00897 0.00793 0.00000 -0.00015 0.00000 Y2 0.00822 0.00897 0.00793 0.00000 -0.00015 0.00000 Zr1 0.01276 0.00724 0.00963 0.00042 -0.00252 -0.00205 Mn3 0.01276 0.00724 0.00963 0.00042 -0.00252 -0.00205 Fe1 0.07151 0.03084 0.04804 -0.02850 -0.02959 0.02942 Mn4 0.07151 0.03084 0.04804 -0.02850 -0.02959 0.02942 Y3 0.07151 0.03084 0.04804 -0.02850 -0.02959 0.02942 O1 0.00992 0.00591 0.01099 -0.00290 0.00260 -0.00178 O2 0.01948 0.00731 0.01210 0.00180 -0.01300 0.00010 O3 0.00330 0.01059 0.00741 0.00126 -0.00825 0.00333 O4 0.01320 0.01238 0.01289 -0.00060 -0.00010 -0.00182 O5 0.02337 0.00358 0.01089 -0.00462 -0.00944 0.00101 O6 0.01441 0.01710 0.00911 0.00008 0.00200 -0.00385 O7 0.00880 0.01885 0.01486 0.00030 -0.00440 0.00629