data_global _chemical_name_mineral 'Beusite' loop_ _publ_author_name 'Wise M A' 'Hawthorne F C' 'Cerny P' _journal_name_full 'The Canadian Mineralogist' _journal_volume 28 _journal_year 1990 _journal_page_first 141 _journal_page_last 146 _publ_section_title ; Crystal structure of Ca-rich beusite from the Yellowknife pegmatite field, Northwest Territories ; _database_code_amcsd 0005239 _chemical_compound_source 'Yellowknife pegmatite field, Northwest Territories, Canada' _chemical_formula_sum 'Ca1.18 Fe.9 Mn.92 P2 O8' _cell_length_a 8.797 _cell_length_b 11.758 _cell_length_c 6.170 _cell_angle_alpha 90 _cell_angle_beta 99.31 _cell_angle_gamma 90 _cell_volume 629.788 _exptl_crystal_density_diffrn 3.565 _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 0.94950 0.12423 0.82670 1.00000 0.01100 Fe2 0.71181 0.07841 0.32680 0.90000 0.01310 Ca2 0.71181 0.07841 0.32680 0.10000 0.01310 Mn3 0.35820 0.19006 0.13340 0.92000 0.01130 Ca3 0.35820 0.19006 0.13340 0.08000 0.01130 P1 0.09290 0.13340 0.39640 1.00000 0.00840 P2 0.59940 0.08990 0.80700 1.00000 0.00840 O1 0.08320 0.07070 0.17910 1.00000 0.01200 O2 0.47040 0.17480 0.83160 1.00000 0.01200 O3 0.93610 0.18560 0.42810 1.00000 0.01200 O4 0.68550 0.12830 0.62240 1.00000 0.01300 O5 0.20610 0.23320 0.38410 1.00000 0.01400 O6 0.72410 0.09230 0.01330 1.00000 0.01400 O7 0.14590 0.05870 0.59710 1.00000 0.01200 O8 0.53340 -0.03160 0.76340 1.00000 0.01200 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 0.01320 0.00940 0.01020 -0.00040 0.00090 -0.00110 Fe2 0.01320 0.01870 0.00730 0.00370 0.00130 0.00050 Ca2 0.01320 0.01870 0.00730 0.00370 0.00130 0.00050 Mn3 0.01240 0.01250 0.00890 0.00250 0.00130 0.00030 Ca3 0.01240 0.01250 0.00890 0.00250 0.00130 0.00030 P1 0.00880 0.00860 0.00790 -0.00050 0.00210 0.00080 P2 0.00820 0.00980 0.00700 0.00050 0.00110 -0.00020 O1 0.01560 0.01130 0.00930 0.00160 -0.00010 -0.00120 O2 0.00830 0.01630 0.01350 0.00310 0.00520 0.00280 O3 0.01080 0.01250 0.01400 0.00160 0.00310 0.00070 O4 0.01390 0.01410 0.01060 -0.00250 0.00140 0.00030 O5 0.01710 0.01510 0.01080 -0.00900 0.00440 -0.00230 O6 0.01050 0.02080 0.01030 0.00110 -0.00100 0.00020 O7 0.01220 0.01390 0.01020 0.00360 0.00130 0.00300 O8 0.01000 0.01280 0.01290 0.00010 0.00220 -0.00240