data_global _chemical_name_mineral 'Gaudefroyite' loop_ _publ_author_name 'Hoffmann C' 'Armbruster T' 'Kunz M' _journal_name_full 'European Journal of Mineralogy' _journal_volume 9 _journal_year 1997 _journal_page_first 7 _journal_page_last 19 _publ_section_title ; Structure refinement of (001) disordered gaudefroyite Ca4Mn3[(BO3)3(CO3)O3]: Jahn-Teller-distortion in edge-sharing chains of MnO6 octahedra ; _database_code_amcsd 0006635 _chemical_formula_sum 'Ca4 Mn3 B3 C O15' _cell_length_a 10.589 _cell_length_b 10.589 _cell_length_c 5.891 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 572.044 _exptl_crystal_density_diffrn 3.539 _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 0.00720 Ca2 0.13169 0.83212 0.25000 1.00000 0.00810 Mn 0.00000 0.50000 0.00000 1.00000 0.00460 B 0.21790 0.76850 0.75000 1.00000 0.00620 C 0.00000 0.00000 0.06990 0.50000 0.00880 O1 0.09260 0.47270 0.25000 1.00000 0.00570 O2 0.31690 0.91600 0.75000 1.00000 0.00970 O3 0.30300 0.47220 0.54390 1.00000 0.00830 O4 0.05340 0.91340 0.57380 0.50000 0.01290 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 Ca1 0.00560 0.00560 0.01040 0.00280 0.00000 0.00000 Ca2 0.00740 0.00700 0.00970 0.00340 0.00000 0.00000 Mn 0.00420 0.00460 0.00410 0.00160 -0.00078 0.00026 B 0.00450 0.00580 0.00840 0.00270 0.00000 0.00000 C 0.00900 0.00900 0.00800 0.00460 0.00000 0.00000 O1 0.00530 0.00840 0.00460 0.00440 0.00000 0.00000 O2 0.00990 0.00590 0.01140 0.00260 0.00000 0.00000 O3 0.00670 0.01290 0.00640 0.00560 0.00020 0.00010 O4 0.01700 0.01400 0.01300 0.01130 0.00220 -0.00010