data_global _chemical_name_mineral 'Laachite' loop_ _publ_author_name 'Whittle K R' 'Hyatt N C' 'Smith K L' 'Margiolaki I' 'Berry F J' 'Knight K S' 'Lumpkin G R' _journal_name_full 'American Mineralogist' _journal_volume 97 _journal_year 2012 _journal_page_first 291 _journal_page_last 298 _publ_section_title ; Combined neutron and X-ray diffraction determination of disorder in doped zirconolite-2M Note: CaZrFeNbO7, model 3 ; _database_code_amcsd 0020831 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca2 Zr2 Fe2 Nb2 O14' _cell_length_a 12.670281 _cell_length_b 7.378349 _cell_length_c 11.525772 _cell_angle_alpha 90 _cell_angle_beta 100.66950 _cell_angle_gamma 90 _cell_volume 1058.867 _exptl_crystal_density_diffrn 4.919 _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 Ca 0.37665 0.12293 0.49666 1.00000 0.01770 Zr 0.11915 0.12839 0.97453 1.00000 0.02580 Fe1 0.24856 0.12356 0.74309 0.21000 0.00920 Nb1 0.24856 0.12356 0.74309 0.79000 0.00920 Fe2 0.46946 0.06708 0.25155 0.50000 0.02390 Fe3 0.00000 0.13079 0.25000 0.58000 0.01250 Nb3 0.00000 0.13079 0.25000 0.42000 0.01250 O1 0.30083 0.12864 0.28376 1.00000 0.01780 O2 0.46886 0.13961 0.09774 1.00000 0.01670 O3 0.20485 0.08221 0.56824 1.00000 0.01250 O4 0.39554 0.16499 0.71682 1.00000 0.01460 O5 0.71011 0.18073 0.58384 1.00000 0.01530 O6 -0.00603 0.12121 0.41724 1.00000 0.01450 O7 0.11093 0.05351 0.79435 1.00000 0.01850