data_global _chemical_name_mineral 'Kayrobertsonite' loop_ _publ_author_name 'Mills S J' 'Grey I E' 'Kampf A R' 'Birch W D' 'Macrae C M' 'Smith J B' 'Keck E' _journal_name_full 'European Journal of Mineralogy' _journal_volume 28 _journal_year 2016 _journal_page_first 649 _journal_page_last 654 _publ_section_title ; Kayrobertsonite, MnAl2(PO4)2(OH)2*6H2O, a new phosphate mineral related to nordgauite Note: T = 100 K ; _database_code_amcsd 0020871 _chemical_compound_source 'Foote Lithium Company mine, Kings Mountain district, North Carolina, USA' _chemical_formula_sum '(Mn.97 Ca.03) Al2 P2 O16 H14' _cell_length_a 10.049 _cell_length_b 10.205 _cell_length_c 6.083 _cell_angle_alpha 91.79 _cell_angle_beta 99.70 _cell_angle_gamma 98.02 _cell_volume 607.921 _exptl_crystal_density_diffrn 2.406 _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 Mn 0.58986 0.42095 0.35167 0.97000 0.01400 Ca 0.58986 0.42095 0.35167 0.03000 0.01400 Al1 0.00000 0.50000 0.00000 1.00000 0.01120 Al2 0.00000 0.00000 0.50000 1.00000 0.01480 Al3 0.80300 0.71886 0.18610 1.00000 0.01170 P1 0.89520 0.73003 0.70870 1.00000 0.01190 P2 0.66781 0.44768 0.92400 1.00000 0.01260 O1 0.80240 0.69140 0.48460 1.00000 0.01410 O2 0.80370 0.74580 0.88150 1.00000 0.01440 O3 0.99000 0.86150 0.69820 1.00000 0.01530 O4 0.98800 0.62410 0.77210 1.00000 0.01430 O5 0.81150 0.42340 0.89440 1.00000 0.01410 O6 0.59310 0.32680 0.02060 1.00000 0.01570 O7 0.58760 0.47840 0.69700 1.00000 0.01530 O8 0.67630 0.56080 0.10760 1.00000 0.01360 O-H1 0.90880 0.88700 0.25600 1.00000 0.01380 O-H2 0.95010 0.61970 0.20100 1.00000 0.01330 Wat1 0.82600 0.03550 0.55980 1.00000 0.02110 Wat2 0.63660 0.79860 0.17740 1.00000 0.01620 Wat3 0.44910 0.23380 0.37930 1.00000 0.02010 Wat4 0.77940 0.34860 0.45040 1.00000 0.02230 Wat5 0.80030 0.14610 0.95190 1.00000 0.02260 Wat6 0.61920 0.05910 0.22460 1.00000 0.02530 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 Mn 0.01380 0.01710 0.01220 0.00290 0.00290 0.00430 Ca 0.01380 0.01710 0.01220 0.00290 0.00290 0.00430 Al1 0.00980 0.01370 0.01060 0.00210 0.00220 0.00250 Al2 0.01470 0.01570 0.01350 0.00190 0.00100 0.00150 Al3 0.01240 0.01290 0.01000 0.00180 0.00110 0.00280 P1 0.01280 0.01260 0.01020 0.00190 0.00090 0.00240 P2 0.01110 0.01440 0.01180 0.00300 0.00110 0.00090 O1 0.01600 0.01600 0.01130 0.00270 0.00380 0.00150 O2 0.01500 0.01900 0.00740 0.00290 -0.00280 0.00050 O3 0.01600 0.01300 0.01480 0.00120 -0.00180 0.00000 O4 0.01400 0.01600 0.01390 0.00420 0.00250 0.00320 O5 0.01000 0.01800 0.01410 -0.00030 0.00150 0.00210 O6 0.01200 0.02000 0.01440 0.00760 0.00110 0.00230 O7 0.01400 0.01400 0.01650 0.00150 -0.00170 0.00180 O8 0.01300 0.01400 0.01310 0.00100 0.00200 0.00060 O-H1 0.01700 0.01400 0.00980 0.00110 0.00220 -0.00120 O-H2 0.01000 0.01600 0.01270 -0.00080 0.00010 0.00240 Wat1 0.01800 0.02600 0.01900 0.00400 0.00190 0.00590 Wat2 0.01100 0.01900 0.01800 0.00200 -0.00060 0.00290 Wat3 0.02600 0.01700 0.02100 0.00310 0.00900 0.00720 Wat4 0.02200 0.03000 0.01500 -0.00030 0.00160 0.00600 Wat5 0.02400 0.02000 0.02300 0.00030 -0.00040 0.00480 Wat6 0.02100 0.02100 0.03200 0.00070 -0.00100 0.00330