data_global _chemical_name_mineral 'Esseneite' loop_ _publ_author_name 'Cosca M A' 'Peacor D R' _journal_name_full 'American Mineralogist' _journal_volume 72 _journal_year 1987 _journal_page_first 148 _journal_page_last 156 _publ_section_title ; Chemistry and structure of esseneite (CaFeAlSiO6), a new pyroxene produced by pyrometamorphism ; _database_code_amcsd 0001063 _chemical_formula_sum 'Fe.61 Al1.34 Ca.97 Si1.08 O6' _cell_length_a 9.79 _cell_length_b 8.822 _cell_length_c 5.37 _cell_angle_alpha 90 _cell_angle_beta 105.81 _cell_angle_gamma 90 _cell_volume 446.248 _exptl_crystal_density_diffrn 3.504 _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 Fe1 0.00000 0.09420 0.75000 0.58000 Al1 0.00000 0.09420 0.75000 0.42000 Ca2 0.00000 0.69180 0.75000 0.97000 Fe2 0.00000 0.69180 0.75000 0.03000 SiT 0.21170 0.40570 0.77640 0.54000 AlT 0.21170 0.40570 0.77640 0.46000 O1 0.38880 0.41230 0.86590 1.00000 O2 0.13660 0.24110 0.67990 1.00000 O3 0.14680 0.48020 0.01240 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 Fe1 0.00544 0.00398 0.00778 0.00000 0.00133 0.00000 Al1 0.00544 0.00398 0.00778 0.00000 0.00133 0.00000 Ca2 0.01367 0.00938 0.01274 0.00000 0.00301 0.00000 Fe2 0.01367 0.00938 0.01274 0.00000 0.00301 0.00000 SiT 0.00315 0.00233 0.00619 -0.00072 0.00141 -0.00092 AlT 0.00315 0.00233 0.00619 -0.00072 0.00141 -0.00092 O1 0.01326 0.01222 0.01219 -0.00034 0.00412 0.00092 O2 0.01762 0.01617 0.01316 -0.00114 0.00508 0.00046 O3 0.01349 0.01301 0.01994 0.00046 0.00464 -0.00139