data_global _chemical_name_mineral 'Qingheiite' loop_ _publ_author_name 'Zhesheng M' 'Nicheng S' 'Zhizhong P' _journal_name_full 'Scientia Sinica' _journal_volume B26 _journal_year 1983 _journal_page_first 876 _journal_page_last 884 _publ_section_title ; Crystal structure of a new phosphatic mineral-qingheiite Note: changed P3(z) to match reported bond distances ; _database_code_amcsd 0015444 _chemical_compound_source 'Northwestern Qinghe County, Altay Prefecture, Uygur Autonomous Region, Xinjiang' _chemical_formula_sum 'Na2.624 Mn3.1 Ca.156 Mg2.254 Al.828 Fe.772 P6 O24' _cell_length_a 11.856 _cell_length_b 12.411 _cell_length_c 6.421 _cell_angle_alpha 90 _cell_angle_beta 114.45 _cell_angle_gamma 90 _cell_volume 860.088 _exptl_crystal_density_diffrn 3.579 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-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 NaX1a 0.49970 0.50310 0.00050 0.50000 0.00646 MnX1b 0.00000 0.00000 0.00000 1.00000 0.01570 NaX2 -0.00080 0.47730 0.75240 0.81200 0.02292 CaX2 -0.00080 0.47730 0.75240 0.07800 0.02292 MnM1 0.50020 0.26350 0.73840 1.00000 0.00899 MgM2a 0.22580 0.34880 0.13520 0.95000 0.00494 MnM2a 0.22580 0.34880 0.13520 0.05000 0.00494 AlM2b 0.28180 0.16430 0.86020 0.41400 0.00988 Fe2+M2b 0.28180 0.16430 0.86020 0.25500 0.00988 MgM2b 0.28180 0.16430 0.86020 0.17700 0.00988 Fe3+M2b 0.28180 0.16430 0.86020 0.13100 0.00988 P1 0.00600 0.21360 0.74240 1.00000 0.00697 P2 0.26340 0.11280 0.35790 1.00000 0.00684 P3 0.23600 0.39980 0.61900 1.00000 0.00785 O1 0.32510 0.00900 0.88540 1.00000 0.01824 O2 0.12280 0.09760 0.28600 1.00000 0.01153 O3 0.27930 0.18120 0.17270 1.00000 0.01279 O4 0.17110 0.50510 0.11480 1.00000 0.01444 O5 0.45310 0.21750 0.02240 1.00000 0.01229 O6 0.04550 0.28830 -0.04940 1.00000 0.01127 O7 0.37210 0.41230 0.65270 1.00000 0.01469 O8 0.41480 0.37030 0.26000 1.00000 0.01418 O9 0.32330 0.17180 0.59010 1.00000 0.01444 O10 0.23370 0.33140 0.81510 1.00000 0.01596 O11 0.16030 0.34360 0.39000 1.00000 0.01330 O12 0.10820 0.14480 0.72390 1.00000 0.01596 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 NaX1a 0.03364 0.00702 0.01991 0.00000 -0.01055 0.00000 MnX1b 0.01947 0.00546 0.01540 0.00000 -0.00415 0.00000 NaX2 0.01357 0.02575 0.02198 0.00000 0.00000 0.00000 CaX2 0.01357 0.02575 0.02198 0.00000 0.00000 0.00000 MnM1 0.00649 0.00702 0.01402 0.00000 0.00447 0.00110 MgM2a 0.00767 0.00780 0.01454 0.00068 0.00415 -0.00037 MnM2a 0.00767 0.00780 0.01454 0.00068 0.00415 -0.00037 AlM2b 0.00118 0.00546 0.00917 -0.00068 0.00128 -0.00037 Fe2+M2b 0.00118 0.00546 0.00917 -0.00068 0.00128 -0.00037 MgM2b 0.00118 0.00546 0.00917 -0.00068 0.00128 -0.00037 Fe3+M2b 0.00118 0.00546 0.00917 -0.00068 0.00128 -0.00037 P1 0.00472 0.00624 0.00883 -0.00068 0.00128 -0.00037 P2 0.00531 0.00468 0.00900 0.00068 0.00096 0.00000 P3 0.00531 0.00858 0.00917 -0.00068 0.00192 -0.00074 O1 0.01534 0.01483 0.02112 -0.00271 0.00479 0.00625 O2 0.00649 0.00936 0.01921 -0.00204 0.00352 -0.00037 O3 0.00885 0.01014 0.01869 -0.00136 0.00415 0.00184 O4 0.01121 0.00858 0.02008 -0.00136 0.00320 0.00000 O5 0.00944 0.01171 0.01367 -0.00068 0.00320 -0.00331 O6 0.00767 0.01327 0.01367 0.00068 0.00352 -0.00221 O7 0.00708 0.01405 0.02423 -0.00068 0.00735 -0.00184 O8 0.01003 0.00936 0.02008 0.00271 0.00256 -0.00294 O9 0.01239 0.01014 0.01540 -0.00068 0.00128 -0.00404 O10 0.01003 0.02419 0.00987 -0.00204 0.00192 0.00110 O11 0.01121 0.01092 0.01367 -0.00407 0.00192 -0.00184 O12 0.00944 0.01405 0.02614 -0.00068 0.00639 -0.00588