data_global _chemical_name_mineral 'Gaudefroyite' loop_ _publ_author_name 'Antao S M' 'Hassan I' _journal_name_full 'The Canadian Mineralogist' _journal_volume 46 _journal_year 2008 _journal_page_first 183 _journal_page_last 193 _publ_section_title ; Gaudefroyite, Ca8Mn3+6[(BO3)6(CO3)2O6]: high-temperature crystal structure Sample: T = 145 C ; _database_code_amcsd 0006171 _chemical_compound_source 'Wessels mine, Kalahari manganese field, South Africa' _chemical_formula_sum 'Ca4 B3 Mn3 C O15' _cell_length_a 10.61864 _cell_length_b 10.61864 _cell_length_c 5.89528 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 575.669 _exptl_crystal_density_diffrn 3.517 _symmetry_space_group_name_H-M 'P 63/m' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x+y,-x,1/2-z' 'x-y,x,1/2+z' 'y,-x+y,-z' '-y,x-y,z' 'x,y,1/2-z' '-x,-y,1/2+z' 'x-y,x,-z' '-x+y,-x,z' '-y,x-y,1/2-z' 'y,-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 Ca1 0.33333 0.66667 0.25000 1.00000 0.01480 Ca2 0.13230 0.83190 0.25000 1.00000 0.01480 B 0.21640 0.77200 0.75000 1.00000 0.00430 Mn 0.00000 0.50000 0.00000 1.00000 0.00460 C 0.00000 0.00000 0.05870 0.50000 0.00430 O1 0.09260 0.47430 0.25000 1.00000 0.02700 O2 0.31990 0.91960 0.75000 1.00000 0.02700 O3 0.30810 0.47530 0.54000 1.00000 0.02700 OC 0.05910 0.91560 0.56920 0.50000 0.02700