data_global _chemical_name_mineral 'Bustamite' loop_ _publ_author_name 'Ohashi Y' 'Finger L W' _journal_name_full 'American Mineralogist' _journal_volume 63 _journal_year 1978 _journal_page_first 274 _journal_page_last 288 _publ_section_title ; The role of octahedral cations in pyroxenoid crystal chemistry. I. Bustamite, wollastonite, and the pectolite-schizolite-serandite series sample Mn-BS, from Mitsuka, Gifu, Japan ; _database_code_amcsd 0000618 _chemical_formula_sum '(Mn.64 Ca.36) Si O3' _cell_length_a 9.807 _cell_length_b 10.680 _cell_length_c 7.091 _cell_angle_alpha 99.58 _cell_angle_beta 99.99 _cell_angle_gamma 83.79 _cell_volume 718.832 _exptl_crystal_density_diffrn 3.484 _symmetry_space_group_name_H-M 'I -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '-x,-y,-z' '1/2-x,1/2-y,1/2-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 Mn1 0.02410 0.77130 0.82270 0.92000 0.01216 Ca1 0.02410 0.77130 0.82270 0.08000 0.01216 Mn2 0.02250 0.77530 0.33870 0.51000 0.01178 Ca2 0.02250 0.77530 0.33870 0.49000 0.01178 Mn3 0.00000 0.50000 0.50000 0.81000 0.00925 Ca3 0.00000 0.50000 0.50000 0.19000 0.00925 Ca4 0.00000 0.50000 0.00000 0.83000 0.00937 Mn4 0.00000 0.50000 0.00000 0.17000 0.00937 Si1 0.21950 0.95650 0.64350 1.00000 0.00684 Si2 0.22230 0.95170 0.19670 1.00000 0.00671 Si3 0.21840 0.17640 0.97780 1.00000 0.00659 Oa1 0.12000 0.58020 0.77660 1.00000 0.01418 Oa2 0.11410 0.57670 0.31740 1.00000 0.01532 Oa3 0.11710 0.31370 0.47760 1.00000 0.01039 Ob1 0.11060 0.85680 0.63990 1.00000 0.02330 Ob2 0.12970 0.83790 0.10260 1.00000 0.02115 Ob3 0.10850 0.29770 0.98460 1.00000 0.00988 Oc1 0.21110 0.97990 0.42410 1.00000 0.03103 Oc2 0.16780 0.08760 0.12060 1.00000 0.01254 Oc3 0.17380 0.09740 0.75750 1.00000 0.01229