data_global _chemical_name_mineral 'Nissonite' loop_ _publ_author_name 'Groat L A' 'Hawthorne F C' _journal_name_full 'American Mineralogist' _journal_volume 75 _journal_year 1990 _journal_page_first 1170 _journal_page_last 1175 _publ_section_title ; The crystal structure of nissonite ; _database_code_amcsd 0001329 _chemical_formula_sum 'Cu2 P2 Mg2 O15 H12' _cell_length_a 22.523 _cell_length_b 5.015 _cell_length_c 10.506 _cell_angle_alpha 90 _cell_angle_beta 99.62 _cell_angle_gamma 90 _cell_volume 1169.995 _exptl_crystal_density_diffrn 2.780 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-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_U_iso_or_equiv Cu 0.24534 0.15410 0.36677 ? P 0.34370 0.17680 0.22640 ? Mg 0.12260 0.15470 0.46730 ? O1 0.36310 0.10300 0.37020 ? O2 0.27700 0.29600 0.21610 ? O3 0.38460 0.38800 0.18330 ? O4 0.34050 -0.07200 0.14470 ? O-h 0.21360 0.05500 0.52110 0.00700 OW1 0.08660 -0.13800 0.57900 ? OW2 0.03590 0.28800 0.41320 ? OW3 0.50000 0.20100 0.25000 ? H 0.24500 0.00000 0.57800 0.01500 HW1a 0.10500 0.00000 0.59800 0.01500 HW1b 0.05700 0.01500 0.63900 0.01500 HW2a 0.02300 0.43400 0.35500 0.01500 HW2b 0.00000 0.23700 0.41500 0.01500 HW3 0.46000 0.26800 0.22700 0.01500 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 Cu 0.08600 0.13100 0.05500 -0.02300 -0.03300 -0.01600 P 0.06100 0.11500 0.05600 0.01300 -0.04300 0.00200 Mg 0.04900 0.10800 0.04400 -0.01000 -0.04000 -0.00100 O1 0.17700 0.16700 0.05900 0.05900 -0.06300 0.01300 O2 0.05800 0.12300 0.08800 0.03400 -0.02300 0.00500 O3 0.08300 0.12900 0.12200 -0.00500 -0.01900 0.03500 O4 0.08500 0.16900 0.12300 0.00800 -0.03800 -0.03600 OW1 0.12700 0.17600 0.13100 -0.04700 -0.04700 -0.00800 OW2 0.05900 0.35500 0.26300 0.00000 -0.05500 0.00000 OW3 0.09000 0.29200 0.38800 0.00000 -0.13400 0.00000