data_global _chemical_name_mineral 'Graftonite' loop_ _publ_author_name 'Calvo C' _journal_name_full 'American Mineralogist' _journal_volume 53 _journal_year 1968 _journal_page_first 742 _journal_page_last 750 _publ_section_title ; The crystal structure of graftonite ; _database_code_amcsd 0000170 _chemical_formula_sum 'Ca (Fe1.38 Mn.62) P2 O8' _cell_length_a 8.91 _cell_length_b 11.58 _cell_length_c 6.239 _cell_angle_alpha 90 _cell_angle_beta 98.9 _cell_angle_gamma 90 _cell_volume 635.976 _exptl_crystal_density_diffrn 3.563 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+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 0.94720 0.12080 0.83550 1.00000 0.01267 Fe2 0.71440 0.07900 0.32550 0.69000 0.01824 Mn2 0.71440 0.07900 0.32550 0.31000 0.01824 Fe3 0.36190 0.19150 0.12950 0.69000 0.00735 Mn3 0.36190 0.19150 0.12950 0.31000 0.00735 P1 0.09590 0.13380 0.39560 1.00000 0.00279 P2 0.60110 0.08910 0.80240 1.00000 0.00266 O1 0.08260 0.07020 0.17870 1.00000 0.01241 O2 0.47050 0.17420 0.82410 1.00000 0.01393 O3 0.93900 0.19150 0.42370 1.00000 0.01292 O4 0.68880 0.12710 0.62350 1.00000 0.00798 O5 0.21650 0.22990 0.38890 1.00000 0.01672 O6 0.72420 0.09050 0.00700 1.00000 0.01672 O7 0.14510 0.05860 0.59610 1.00000 0.00595 O8 0.53570 -0.03680 0.76230 1.00000 0.00912