data_global _chemical_name_mineral 'Samuelsonite' loop_ _publ_author_name 'Moore P B' 'Araki T' _journal_name_full 'American Mineralogist' _journal_volume 62 _journal_year 1977 _journal_page_first 229 _journal_page_last 245 _publ_section_title ; Samuelsonite: its crystal structure and relation to apatite and octacalcium phosphate ; _database_code_amcsd 0000561 _chemical_formula_sum 'Ba.42 Ca8.92 Fe.82 Na1.02 Mn1.8 P10 Al2 O42 H2' _cell_length_a 18.495 _cell_length_b 6.805 _cell_length_c 14.000 _cell_angle_alpha 90 _cell_angle_beta 112.75 _cell_angle_gamma 90 _cell_volume 1624.935 _exptl_crystal_density_diffrn 3.313 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba1 0.50000 0.50000 0.50000 0.42000 Ca2 0.41840 0.50000 0.41330 0.46000 Fe1 0.00000 0.23760 0.00000 0.41000 Na1 0.00000 0.23760 0.00000 0.41000 Mn2 0.06070 0.00000 0.24660 0.90000 Na2 0.06070 0.00000 0.24660 0.10000 Ca1 0.41030 0.00000 0.15750 1.00000 Ca2 0.11630 0.50000 0.42460 1.00000 Ca3 0.25840 0.25280 0.30580 1.00000 P1 0.16220 0.00000 0.10460 1.00000 P2 0.41260 0.00000 0.37140 1.00000 P3 0.18680 0.00000 0.44610 1.00000 P4 0.07720 0.50000 0.15790 1.00000 P5 0.36650 0.50000 0.18310 1.00000 Al 0.25000 0.25000 0.00000 1.00000 O1 0.07510 0.00000 0.02840 1.00000 O2 0.16340 0.00000 0.21560 1.00000 O3 0.20540 0.18380 0.09470 1.00000 O4 0.33860 0.00000 0.27160 1.00000 O5 0.48160 0.00000 0.33880 1.00000 O6 0.40870 0.18100 0.43520 1.00000 O7 0.26420 0.00000 0.43040 1.00000 O8 0.20370 0.00000 0.56010 1.00000 O9 0.14030 0.18030 0.39010 1.00000 O10 0.08340 0.50000 0.05160 1.00000 O11 0.15450 0.50000 0.24920 1.00000 O12 0.02780 0.31720 0.15940 1.00000 O13 0.31920 0.50000 0.25090 1.00000 O14 0.45390 0.50000 0.25400 1.00000 O15 0.34670 0.31470 0.11310 1.00000 O-H 0.20810 0.50000 -0.00310 1.00000 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 Ba1 0.04156 0.01574 0.09390 0.00000 0.02889 0.00000 Ca2 0.02461 0.01710 0.02238 0.00000 0.00792 0.00000 Fe1 0.01827 0.01361 0.01250 0.00000 0.00681 0.00000 Na1 0.01827 0.01361 0.01250 0.00000 0.00681 0.00000 Mn2 0.01489 0.04054 0.01697 0.00000 0.00971 0.00000 Na2 0.01489 0.04054 0.01697 0.00000 0.00971 0.00000 Ca1 0.01556 0.01375 0.01562 0.00000 0.00792 0.00000 Ca2 0.01695 0.01222 0.01562 0.00000 0.00725 0.00000 Ca3 0.02564 0.01229 0.01723 0.00112 0.01183 0.00058 P1 0.01326 0.01072 0.01174 0.00000 0.00770 0.00000 P2 0.01430 0.01652 0.01300 0.00000 0.00747 0.00000 P3 0.01739 0.01166 0.01056 0.00000 0.00826 0.00000 P4 0.01444 0.01297 0.01182 0.00000 0.00714 0.00000 P5 0.01533 0.01028 0.01224 0.00000 0.00736 0.00000 Al 0.01371 0.01138 0.01072 -0.00135 0.00759 -0.00067 O1 0.01385 0.01835 0.01748 0.00000 0.00725 0.00000 O2 0.02063 0.02104 0.01208 0.00000 0.01160 0.00000 O3 0.01547 0.01138 0.01790 -0.00353 0.01138 0.00125 O4 0.01356 0.01290 0.01393 0.00000 0.00614 0.00000 O5 0.01533 0.03162 0.01284 0.00000 0.00681 0.00000 O6 0.02594 0.02635 0.01900 -0.03116 0.01305 -0.00739 O7 0.01857 0.02262 0.01486 0.00000 0.00792 0.00000 O8 0.03655 0.01731 0.00828 0.00000 0.01104 0.00000 O9 0.02579 0.02001 0.01216 0.00894 0.00591 -0.00036 O10 0.01783 0.02928 0.01351 0.00000 0.01004 0.00000 O11 0.02137 0.01748 0.01562 0.00000 0.00904 0.00000 O12 0.01945 0.01743 0.01951 -0.00071 0.00971 0.00107 O13 0.02962 0.00997 0.01604 0.00000 0.01562 0.00000 O14 0.02049 0.02491 0.01664 0.00000 -0.00056 0.00000 O15 0.01562 0.01330 0.01174 0.00100 0.00636 0.00000 O-H 0.01326 0.00608 0.01680 0.00000 0.01071 0.00000