data_global _chemical_name_mineral 'Omphacite' loop_ _publ_author_name 'Curtis L' 'Gittins J' 'Kocman V' 'Rucklidge J C' 'Hawthorne F C' 'Ferguson R B' _journal_name_full 'The Canadian Mineralogist' _journal_volume 13 _journal_year 1975 _journal_page_first 62 _journal_page_last 67 _publ_section_title ; Two crystal structure refinements of a P2/n titanian ferro-omphacite Sample: Tronto ; _database_code_amcsd 0005103 _chemical_formula_sum '(Fe.475 Al.525) (Ca.492 Na.508) Si2 O6' _cell_length_a 9.622 _cell_length_b 8.826 _cell_length_c 5.279 _cell_angle_alpha 90 _cell_angle_beta 106.92 _cell_angle_gamma 90 _cell_volume 428.906 _exptl_crystal_density_diffrn 3.473 _symmetry_space_group_name_H-M 'P 1 2/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-x,y,1/2-z' '1/2+x,-y,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy FeM1 0.75000 0.65700 0.25000 0.77900 AlM1 0.75000 0.65700 0.25000 0.22100 FeM11 0.75000 0.84990 0.75000 0.17100 AlM11 0.75000 0.84990 0.75000 0.82900 CaM2 0.75000 0.05240 0.25000 0.28500 NaM2 0.75000 0.05240 0.25000 0.71500 CaM21 0.75000 0.45300 0.75000 0.69900 NaM21 0.75000 0.45300 0.75000 0.30100 Si1 0.04020 0.84720 0.22980 1.00000 Si2 0.03810 0.66510 0.73540 1.00000 O11 0.86550 0.84100 0.12230 1.00000 O12 0.86220 0.68040 0.65610 1.00000 O21 0.11540 0.00910 0.30950 1.00000 O22 0.10390 0.50070 0.80520 1.00000 O31 0.10770 0.76600 0.00820 1.00000 O32 0.09690 0.74300 0.50190 1.00000 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 FeM1 0.00902 0.00868 0.00504 0.00000 0.00212 0.00000 AlM1 0.00902 0.00868 0.00504 0.00000 0.00212 0.00000 FeM11 0.00687 0.00513 0.00478 0.00000 0.00377 0.00000 AlM11 0.00687 0.00513 0.00478 0.00000 0.00377 0.00000 CaM2 0.02404 0.01421 0.01538 0.00000 0.00353 0.00000 NaM2 0.02404 0.01421 0.01538 0.00000 0.00353 0.00000 CaM21 0.02232 0.01144 0.01060 0.00000 0.00071 0.00000 NaM21 0.02232 0.01144 0.01060 0.00000 0.00071 0.00000 Si1 0.00987 0.00631 0.00672 0.00041 0.00471 -0.00045 Si2 0.00816 0.00750 0.00581 0.00000 0.00353 0.00000 O11 0.00816 0.01223 0.01266 0.00041 0.00589 -0.00068 O12 0.01159 0.01105 0.01318 0.00165 0.00589 -0.00135 O21 0.01545 0.01066 0.00956 -0.00288 0.00424 0.00000 O22 0.01846 0.01223 0.01460 0.00659 0.00801 0.00406 O31 0.01631 0.01263 0.00775 0.00041 0.00495 -0.00294 O32 0.01030 0.01342 0.01060 0.00082 0.00495 0.00158