data_global _chemical_name_mineral 'Kingsmountite' loop_ _publ_author_name 'Grey I E' 'Kampf A R' 'Smith J B' 'Williams T' 'MacRae C M' _journal_name_full 'European Journal of Mineralogy' _journal_volume 31 _journal_year 2019 _journal_page_first 1007 _journal_page_last 1014 _publ_section_title ; The calcioferrite group approved and kingsmountite redefined Note: sample K5, T = 100 K ; _database_code_amcsd 0020891 _chemical_compound_source 'Foote mine, Kings Mountain Mining District, North Carolina, USA' _chemical_formula_sum 'Mn1.178 Fe.568 Mg.14 Ca3.091 P6 Al4 O40' _cell_length_a 20.067 _cell_length_b 13.197 _cell_length_c 6.255 _cell_angle_alpha 89.35 _cell_angle_beta 91.21 _cell_angle_gamma 112.20 _cell_volume 1533.330 _exptl_crystal_density_diffrn 2.507 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,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 Mn1 0.23916 -0.05838 0.75032 0.14000 0.02590 Fe1 0.23916 -0.05838 0.75032 0.56800 0.02590 Mg1 0.23916 -0.05838 0.75032 0.14000 0.02590 Mn2 0.26820 -0.94130 0.24770 0.12900 0.03000 Ca1 0.16332 -0.34474 0.74705 1.00000 0.02570 Ca2 0.33189 -0.67514 0.24784 1.00000 0.02810 Ca3 0.02709 -0.87735 0.75023 0.91400 0.02540 Mn3 0.04200 -0.81290 0.74140 0.08600 0.01900 Ca4 0.46790 -0.11650 0.25420 0.17700 0.01810 Mn4 0.44986 -0.18082 0.24110 0.82300 0.03200 P1 0.09833 -0.60209 0.74460 1.00000 0.02360 P2 0.18265 -0.77381 0.44840 1.00000 0.02500 P3 -0.07306 -0.76569 0.03740 1.00000 0.02500 P4 0.31135 -0.24064 0.53780 1.00000 0.02640 P5 0.60528 -0.58500 0.75450 1.00000 0.02530 P6 0.56311 -0.23405 0.94770 1.00000 0.02820 Al1 0.08336 -0.66000 0.24400 1.00200 0.02060 Al2 0.50000 -0.50000 1.00000 1.00000 0.02400 Al3 0.00000 -0.50000 0.00000 1.00000 0.02240 Al4 0.24674 -0.50778 0.49453 1.00000 0.02330 Al5 0.40957 -0.35298 0.74450 1.00000 0.02250 O1 0.06540 -0.67520 0.55240 1.00000 0.02760 O2 0.09544 -0.67600 0.93810 1.00000 0.02730 O3 0.17717 -0.52510 0.70420 1.00000 0.02800 O4 0.05899 -0.52430 0.78980 1.00000 0.02690 O5 0.14650 -0.83270 0.65150 1.00000 0.03480 O6 0.22656 -0.83110 0.34000 1.00000 0.02920 O7 0.23831 -0.65780 0.50760 1.00000 0.02610 O8 0.12467 -0.76650 0.28920 1.00000 0.02790 O9 -0.14465 -0.81910 0.14790 1.00000 0.02930 O10 -0.06867 -0.82210 -0.17030 1.00000 0.03140 O11 -0.01174 -0.76470 0.19310 1.00000 0.02920 O12 -0.06791 -0.64710 -0.00750 1.00000 0.02520 O13 0.26580 -0.18440 0.63480 1.00000 0.03180 O14 0.34992 -0.18300 0.33630 1.00000 0.04020 O15 0.25673 -0.35710 0.48080 1.00000 0.02760 O16 0.36713 -0.24850 0.70460 1.00000 0.02900 O17 0.68322 -0.50780 0.71500 1.00000 0.02700 O18 0.56299 -0.51170 0.79460 1.00000 0.03100 O19 0.57307 -0.66200 0.56370 1.00000 0.02880 O20 0.60103 -0.66160 0.94660 1.00000 0.02780 O21 0.63624 -0.17290 0.85030 1.00000 0.03580 O22 0.55160 -0.17730 0.14640 1.00000 0.04510 O23 0.50272 -0.24500 0.78030 1.00000 0.02930 O24 0.56287 -0.34810 0.01110 1.00000 0.02930 O-h1 0.04870 -0.54470 0.21860 1.00000 0.02220 O-h2 0.44786 -0.46330 0.77950 1.00000 0.02390 O-h3 0.17697 -0.54800 0.27420 1.00000 0.02750 O-h4 0.31765 -0.46770 0.71220 1.00000 0.02690 Ow1 0.20630 0.06040 0.90570 1.00000 0.04630 Ow2 0.30300 -0.04220 0.04840 1.00000 0.05250 Ow3 0.33170 0.06410 0.59870 1.00000 0.04930 Ow4 0.18088 -0.04110 0.45400 1.00000 0.04200 Ow5 0.51180 -0.08960 0.49520 0.81000 0.05500 Ow5a 0.54300 -0.05130 0.58000 0.19000 0.01600 Ow6 0.43510 -0.08110 -0.03160 1.00000 0.07400 Ow7 0.08058 -0.34780 0.47410 1.00000 0.03020 Ow8 0.24392 -0.34800 0.02230 1.00000 0.03540 Ow9 0.25235 -0.66590 -0.03190 1.00000 0.04050 Ow10 0.41618 -0.66050 0.52930 1.00000 0.03650 Ow11 -0.04042 -0.94340 0.41740 1.00000 0.03320 Ow12 0.06999 -0.95140 0.07460 1.00000 0.03510 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 Mn1 0.02340 0.02530 0.03090 0.01120 0.00180 0.00000 Fe1 0.02340 0.02530 0.03090 0.01120 0.00180 0.00000 Mg1 0.02340 0.02530 0.03090 0.01120 0.00180 0.00000 Ca1 0.01990 0.03550 0.02750 0.01690 0.00480 0.00100 Ca2 0.02000 0.04110 0.02840 0.01720 0.00520 0.00070 Ca3 0.02250 0.03250 0.02470 0.01420 0.00290 0.00110 Mn4 0.02390 0.03840 0.03750 0.01560 0.00580 -0.00360 P1 0.01730 0.03300 0.02530 0.01500 0.00360 -0.00020 P2 0.02310 0.03160 0.02660 0.01720 0.00700 0.00180 P3 0.02110 0.03290 0.02500 0.01450 0.00360 -0.00170 P4 0.02200 0.03460 0.02840 0.01680 0.00770 0.00170 P5 0.01860 0.03820 0.02550 0.01770 0.00280 -0.00100 P6 0.02470 0.03790 0.02670 0.01690 0.00440 -0.00300 Al1 0.01620 0.03080 0.02010 0.01480 0.00350 0.00080 Al2 0.01500 0.04070 0.02270 0.01740 0.00520 -0.00120 Al3 0.01530 0.03550 0.02170 0.01550 0.00470 -0.00070 Al4 0.01890 0.03100 0.02600 0.01580 0.00490 0.00130 Al5 0.01870 0.03380 0.02060 0.01630 0.00390 0.00070 O1 0.02150 0.03390 0.03100 0.01470 0.00420 -0.00140 O2 0.02300 0.03200 0.03300 0.01700 0.00550 0.00100 O3 0.02010 0.03700 0.03080 0.01470 0.00690 -0.00080 O4 0.01950 0.03630 0.03090 0.01710 0.00770 0.00250 O5 0.03270 0.04260 0.03600 0.02140 0.01430 0.01120 O6 0.02460 0.03220 0.03800 0.01850 0.00900 -0.00070 O7 0.01620 0.03670 0.03280 0.01840 0.00200 -0.00040 O8 0.02130 0.03250 0.03300 0.01380 0.00170 -0.00060 O9 0.02330 0.03720 0.03400 0.01880 0.00310 -0.00550 O10 0.02780 0.04070 0.02900 0.01610 0.00400 -0.00620 O11 0.02450 0.03820 0.03000 0.01750 0.00430 0.00070 O12 0.01630 0.03530 0.02470 0.01050 0.00410 0.00040 O13 0.02600 0.03340 0.04400 0.01970 0.01050 0.00130 O14 0.03210 0.05500 0.03500 0.01890 0.01280 0.01180 O15 0.01800 0.03380 0.03700 0.01700 0.00140 -0.00120 O16 0.01990 0.03780 0.03300 0.01500 0.00010 -0.00530 O17 0.01830 0.03930 0.02530 0.01260 0.00470 -0.00510 O18 0.02740 0.04230 0.03100 0.02130 0.00810 0.00090 O19 0.02730 0.03640 0.02740 0.01710 0.00290 -0.00420 O20 0.02170 0.03610 0.03200 0.01790 0.00440 -0.00290 O21 0.02720 0.04030 0.04200 0.01450 0.00380 -0.00560 O22 0.04900 0.06100 0.03400 0.03100 0.00310 -0.01680 O23 0.02530 0.03830 0.02800 0.01640 0.00480 0.00060 O24 0.02310 0.03780 0.02800 0.01210 0.00240 -0.00140 O-h1 0.01960 0.03290 0.01910 0.01540 0.00250 0.00190 O-h2 0.01910 0.04020 0.01850 0.01830 -0.00020 0.00120 O-h3 0.01860 0.03690 0.03200 0.01630 0.00430 0.00000 O-h4 0.01870 0.03840 0.02870 0.01660 0.00210 0.00030 Ow1 0.03500 0.05500 0.05700 0.02610 -0.00170 -0.00130 Ow2 0.04800 0.04900 0.06900 0.02790 -0.00600 -0.00900 Ow3 0.03100 0.05500 0.05800 0.01280 0.00070 0.00030 Ow4 0.03150 0.04600 0.05100 0.01690 0.00940 0.01170 Ow5 0.06700 0.03700 0.06500 0.02400 0.01900 -0.00100 Ow6 0.04300 0.06400 0.10700 0.00800 0.02900 -0.03100 Ow7 0.02420 0.04620 0.02700 0.02150 -0.00030 -0.00340 Ow8 0.02220 0.05500 0.03500 0.02120 0.00800 0.00990 Ow9 0.02430 0.06100 0.04200 0.02270 0.00380 0.00950 Ow10 0.03260 0.06000 0.02700 0.02930 -0.00380 -0.00940 Ow11 0.02510 0.04190 0.03900 0.01910 0.00640 0.00250 Ow12 0.03050 0.04180 0.03400 0.01520 0.00440 0.00330