data_global _chemical_name_mineral 'Malhmoodite' loop_ _publ_author_name 'Yang H' 'Gu X' 'Loomis T' 'Gibbs R B' 'Downs R T' _journal_name_full 'The Canadian Mineralogist' _journal_volume 60 _journal_year 2022 _journal_page_first 485 _journal_page_last 492 _publ_section_title ; The crystal structure of malhmoodite from Custer, South Dakota, USA ; _database_code_amcsd 0021077 _chemical_compound_source 'Scott’s Rose Quartz mine, Custer County, South Dakota, USA' _chemical_formula_sum '(Zr.95 Hf.05) Fe P2 O12 H8' _cell_length_a 5.31200 _cell_length_b 9.3419 _cell_length_c 9.7062 _cell_angle_alpha 97.6111 _cell_angle_beta 91.9796 _cell_angle_gamma 90.363 _cell_volume 477.105 _exptl_crystal_density_diffrn 2.878 _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 Zr 0.25126 0.74833 0.49328 0.95000 0.00673 Hf 0.25126 0.74833 0.49328 0.05000 0.00673 Fe1 0.00000 0.00000 0.00000 1.00000 0.01812 Fe2 0.50000 0.50000 0.00000 1.00000 0.01849 P1 0.26803 0.44975 0.67923 1.00000 0.00733 P2 0.23105 0.05873 0.32392 1.00000 0.00716 O1 0.31376 0.59265 0.62190 1.00000 0.01723 O2 0.24004 0.47933 0.83585 1.00000 0.01647 O3 0.49080 0.34866 0.64530 1.00000 0.01442 O4 0.02760 0.37708 0.61319 1.00000 0.01711 O5 0.00455 0.15316 0.36776 1.00000 0.01712 O6 0.25436 0.05113 0.16670 1.00000 0.01658 O7 0.47074 0.12575 0.39711 1.00000 0.01502 O8 0.18909 -0.09405 0.36223 1.00000 0.01582 O9 0.28221 0.86197 0.89582 1.00000 0.02279 H1_m 0.44218 0.90743 0.88305 1.00000 0.03418 H2_m 0.21812 0.81150 0.80475 1.00000 0.03418 O10 0.16695 0.15974 0.88697 1.00000 0.03064 H3_m 0.11244 0.26256 0.93124 1.00000 0.04595 H4_m 0.14687 0.14240 0.78961 1.00000 0.04595 O11 0.22236 0.38664 0.11391 1.00000 0.02701 H5_k 0.08046 0.45269 0.13021 1.00000 0.04051 H6_k 0.26774 0.35937 0.20467 1.00000 0.04051 O12 0.31388 0.68569 0.08921 1.00000 0.02998 H7_k 0.30160 0.76551 0.02456 1.00000 0.04497 H8_k 0.33262 0.72836 0.18921 1.00000 0.04497 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 Zr 0.00608 0.00555 0.00850 0.00018 -0.00084 0.00098 Hf 0.00608 0.00555 0.00850 0.00018 -0.00084 0.00098 Fe1 0.01426 0.02813 0.01216 -0.00214 -0.00203 0.00413 Fe2 0.01820 0.02339 0.01324 0.00224 -0.00260 0.00073 P1 0.00708 0.00695 0.00784 0.00025 -0.00085 0.00079 P2 0.00709 0.00652 0.00782 0.00018 -0.00038 0.00096 O1 0.02125 0.01165 0.02072 -0.00075 -0.00072 0.00965 O2 0.01677 0.02334 0.00920 0.00271 0.00053 0.00168 O3 0.01418 0.01520 0.01386 0.00620 0.00170 0.00121 O4 0.01151 0.01724 0.02082 -0.00582 -0.00497 -0.00232 O5 0.01362 0.01705 0.01951 0.00478 0.00309 -0.00282 O6 0.01326 0.02683 0.00981 -0.00256 -0.00095 0.00352 O7 0.01403 0.01512 0.01502 -0.00472 -0.00517 0.00036 O8 0.01927 0.01041 0.01863 -0.00318 -0.00503 0.00669 O9 0.01723 0.03298 0.01803 -0.00305 0.00230 0.00266 O10 0.03069 0.02849 0.03314 -0.00542 -0.00035 0.00628 O11 0.02219 0.03020 0.02967 0.00250 0.00854 0.00578 O12 0.03594 0.02989 0.02413 0.01237 -0.00030 0.00345