data_global _chemical_name_mineral 'Scholzite' loop_ _publ_author_name 'Taxer K J' _journal_name_full 'American Mineralogist' _journal_volume 60 _journal_year 1975 _journal_page_first 1019 _journal_page_last 1022 _publ_section_title ; Structural investigations on scholzite ; _database_code_amcsd 0000476 _chemical_formula_sum 'Ca Zn2 P2 O10 H4' _cell_length_a 17.149 _cell_length_b 22.236 _cell_length_c 6.667 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2542.295 _exptl_crystal_density_diffrn 3.110 _symmetry_space_group_name_H-M 'P b c 21' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-x,1/2+y,z' 'x,2/3-y,1/2+z' '1/2-x,1/6-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca1 0.01570 0.12650 0.25400 0.00874 Ca2 -0.00670 0.20650 0.74800 0.01317 Ca3 -0.00750 0.87300 0.75800 0.02850 Zn1 0.21110 0.00300 0.19550 0.00583 Zn2 -0.22990 -0.00290 0.32110 0.00443 Zn3 0.28220 0.16860 0.19410 0.01026 Zn4 -0.27560 0.16610 0.31950 0.00912 Zn5 0.26740 0.82840 0.18530 0.00861 Zn6 -0.21080 0.33020 -0.18840 0.00899 P1 0.15250 0.11080 0.93000 0.00431 P2 0.85230 0.10340 -0.44400 0.00203 P3 0.15710 0.22840 0.44200 0.00215 P4 0.85670 0.22540 0.07000 0.00165 P5 0.14210 0.89390 0.43500 0.00849 P6 -0.15770 0.89160 0.05600 0.00165 O1 0.15510 0.07840 0.13800 0.00253 O2 0.15680 0.06530 0.75700 0.01305 O3 0.22790 0.15190 0.95200 0.01343 O4 0.07820 0.14830 0.94200 0.00266 O5 -0.15460 0.06440 -0.24600 0.02913 O6 -0.15840 0.05860 0.38100 0.01292 O7 0.77870 0.14910 -0.41400 0.00583 O8 0.92970 0.13560 -0.43700 0.01203 O9 0.16420 0.26610 0.63100 0.00608 O10 0.15860 0.26440 0.25700 0.00963 O11 0.22830 0.18540 0.46800 0.00177 O12 0.08140 0.19180 0.47500 0.00177 O13 -0.15320 0.26000 0.25700 0.01735 O14 -0.14620 0.26490 -0.11800 0.00621 O15 -0.21690 0.18110 0.07600 0.00215 O16 -0.06500 0.19250 0.07200 0.01305 O17 0.15320 0.92370 0.63700 0.00621 O18 0.14470 0.93510 0.26000 0.00241 O19 0.21090 0.84890 0.43800 0.00747 O20 0.06840 0.85580 0.45400 0.00443 O21 -0.15810 0.93610 -0.11500 0.02140 O22 -0.16580 0.92530 0.26200 0.00177 O23 -0.08410 0.85430 -0.92400 0.01722 O24 -0.23410 0.84850 -0.92500 0.00177 Wat25 0.04970 0.04590 0.47100 0.01710 Wat26 0.94530 0.05330 0.09200 0.01203 Wat27 0.05800 0.28570 0.96400 0.03002 Wat28 0.95930 0.29060 -0.45600 0.02508 Wat29 0.03550 0.95240 0.96500 0.02102 Wat30 -0.05500 0.95080 -0.42400 0.01292