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 476 _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 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 2542.295 _exptl_crystal_density_diffrn 3.11 _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 0.0157 0.1265 0.254 0.00874 Ca2 -0.0067 0.2065 0.748 0.01317 Ca3 -0.0075 0.873 0.758 0.0285 Zn1 0.2111 0.003 0.1955 0.00583 Zn2 -0.2299 -0.0029 0.3211 0.00443 Zn3 0.2822 0.1686 0.1941 0.01026 Zn4 -0.2756 0.1661 0.3195 0.00912 Zn5 0.2674 0.8284 0.1853 0.00861 Zn6 -0.2108 0.3302 -0.1884 0.00899 P1 0.1525 0.1108 0.93 0.00431 P2 0.8523 0.1034 -0.444 0.00203 P3 0.1571 0.2284 0.442 0.00215 P4 0.8567 0.2254 0.07 0.00165 P5 0.1421 0.8939 0.435 0.00849 P6 -0.1577 0.8916 0.056 0.00165 O1 0.1551 0.0784 0.138 0.00253 O2 0.1568 0.0653 0.757 0.01305 O3 0.2279 0.1519 0.952 0.01343 O4 0.0782 0.1483 0.942 0.00266 O5 -0.1546 0.0644 -0.246 0.02913 O6 -0.1584 0.0586 0.381 0.01292 O7 0.7787 0.1491 -0.414 0.00583 O8 0.9297 0.1356 -0.437 0.01203 O9 0.1642 0.2661 0.631 0.00608 O10 0.1586 0.2644 0.257 0.00963 O11 0.2283 0.1854 0.468 0.00177 O12 0.0814 0.1918 0.475 0.00177 O13 -0.1532 0.26 0.257 0.01735 O14 -0.1462 0.2649 -0.118 0.00621 O15 -0.2169 0.1811 0.076 0.00215 O16 -0.065 0.1925 0.072 0.01305 O17 0.1532 0.9237 0.637 0.00621 O18 0.1447 0.9351 0.26 0.00241 O19 0.2109 0.8489 0.438 0.00747 O20 0.0684 0.8558 0.454 0.00443 O21 -0.1581 0.9361 -0.115 0.0214 O22 -0.1658 0.9253 0.262 0.00177 O23 -0.0841 0.8543 -0.924 0.01722 O24 -0.2341 0.8485 -0.925 0.00177 Wat25 0.0497 0.0459 0.471 0.0171 Wat26 0.9453 0.0533 0.092 0.01203 Wat27 0.058 0.2857 0.964 0.03002 Wat28 0.9593 0.2906 -0.456 0.02508 Wat29 0.0355 0.9524 0.965 0.02102 Wat30 -0.055 0.9508 -0.424 0.01292