data_global _chemical_name_mineral 'Graftonite' loop_ _publ_author_name 'Tait K T' 'Hawthorne F C' 'Wise M A' _journal_name_full 'The Canadian Mineralogist' _journal_volume 51 _journal_year 2013 _journal_page_first 653 _journal_page_last 662 _publ_section_title ; The crystal chemistry of the graftonite-beusite minerals Notes: Sample B7 Note: O7 y-coordinate edited by author ; _database_code_amcsd 0020205 _chemical_compound_source 'East Alstead, New Hampshire, USA' _chemical_formula_sum 'Mn1.01 Ca.37 Fe1.51 Mg.11 P2 O8' _cell_length_a 8.8072 _cell_length_b 11.5131 _cell_length_c 6.1372 _cell_angle_alpha 90 _cell_angle_beta 99.243 _cell_angle_gamma 90 _cell_volume 614.221 _exptl_crystal_density_diffrn 3.755 _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 Mn(1) 0.94550 0.11950 0.83860 0.63000 0.01720 Ca(1) 0.94550 0.11950 0.83860 0.37000 0.01720 Fe(1) 0.71680 0.07885 0.32810 0.89000 0.01990 Mg(1) 0.71680 0.07885 0.32810 0.11000 0.01990 Fe(2) 0.36221 0.19137 0.12840 0.62000 0.01160 Mn(2) 0.36221 0.19137 0.12840 0.38000 0.01160 P(1) 0.09320 0.13510 0.39550 1.00000 0.00980 P(2) 0.60310 0.08860 0.80660 1.00000 0.00910 O(1) 0.07840 0.06810 0.17690 1.00000 0.01560 O(2) 0.47620 0.17650 0.82940 1.00000 0.01340 O(3) 0.94150 0.19650 0.41850 1.00000 0.02240 O(4) 0.69270 0.12710 0.62370 1.00000 0.01380 O(5) 0.21720 0.22810 0.38160 1.00000 0.01840 O(6) 0.72650 0.08870 0.01530 1.00000 0.01270 O(7) 0.13830 0.05980 0.60030 1.00000 0.02020 O(8) 0.53380 -0.03440 0.76250 1.00000 0.01120