data_global _chemical_name_mineral 'Omphacite' loop_ _publ_author_name 'Pavese A' 'Bocchio R' 'Ivaldi G' _journal_name_full 'Mineralogical Magazine' _journal_volume 64 _journal_year 2000 _journal_page_first 983 _journal_page_last 993 _publ_section_title ; In situ high temperature single crystal X-ray diffraction study of a natural omphacite Note: structure at high temperature (T=1073K) ; _database_code_amcsd 0014548 _chemical_compound_source 'Gorduno, Lepontine Alps, Switzerland' _chemical_formula_sum '(Ca.5 Na.5) Mg.46 Al.51 Fe.06 Si1.97 O6' _cell_length_a 9.627 _cell_length_b 8.846 _cell_length_c 5.282 _cell_angle_alpha 90 _cell_angle_beta 107.06 _cell_angle_gamma 90 _cell_volume 430.025 _exptl_crystal_density_diffrn 3.261 _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 _atom_site_U_iso_or_equiv CaM2 0.75000 0.05190 0.25000 0.30300 0.03100 NaM2 0.75000 0.05190 0.25000 0.69700 0.03100 CaM21 0.75000 0.45110 0.75000 0.69700 0.03400 NaM21 0.75000 0.45110 0.75000 0.30300 0.03400 MgM1 0.75000 0.65780 0.25000 0.46000 0.02000 AlM1 0.75000 0.65780 0.25000 0.48000 0.02000 FeM1 0.75000 0.65780 0.25000 0.06000 0.02000 MgM11 0.75000 0.84930 0.75000 0.46000 0.01380 AlM11 0.75000 0.84930 0.75000 0.48000 0.01380 FeM11 0.75000 0.84930 0.75000 0.06000 0.01380 SiT1 0.03918 0.84722 0.22580 0.98500 0.01280 AlT1 0.03918 0.84722 0.22580 0.01500 0.01280 SiT2 0.03689 0.66333 0.72950 0.98500 0.01300 AlT2 0.03689 0.66333 0.72950 0.01500 0.01300 O11 0.86350 0.83840 0.11960 1.00000 0.01820 O12 0.86150 0.67890 0.64760 1.00000 0.01840 O21 0.11450 0.00820 0.30580 1.00000 0.02310 O22 0.10570 0.50020 0.80110 1.00000 0.02640 O31 0.10530 0.76490 0.00460 1.00000 0.02030 O32 0.09650 0.74280 0.49880 1.00000 0.02060