data_global _chemical_name_mineral 'Wooldridgeite' loop_ _publ_author_name 'Cooper M A' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 37 _journal_year 1999 _journal_page_first 73 _journal_page_last 81 _publ_section_title ; The crystal structure of wooldridgeite, Na2CaCu2(P2O7)2(H2O)10, a novel copper pyrophosphate mineral ; _database_code_amcsd 0005593 _chemical_formula_sum 'Ca Na2 Cu2 P4 O24 H20' _cell_length_a 11.938 _cell_length_b 32.854 _cell_length_c 11.017 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4320.989 _exptl_crystal_density_diffrn 2.279 _symmetry_space_group_name_H-M 'F d d 2' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '1/2+x,y,1/2+z' '1/2+x,1/2+y,z' '1/4+x,1/4-y,1/4+z' '1/4+x,3/4-y,3/4+z' '3/4+x,1/4-y,3/4+z' '3/4+x,3/4-y,1/4+z' '1/4-x,1/4+y,1/4+z' '1/4-x,3/4+y,3/4+z' '3/4-x,1/4+y,3/4+z' '3/4-x,3/4+y,1/4+z' '-x,1/2-y,1/2+z' '-x,-y,+z' '1/2-x,1/2-y,+z' '1/2-x,-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 Ca 0.00000 0.00000 0.00000 0.01500 Na 0.21430 0.09740 0.09590 0.04900 Cu 0.12010 0.13964 0.60000 0.01900 P1 0.04570 0.18110 0.35600 0.01800 P2 0.14130 0.07050 0.80090 0.01700 O1 0.19860 0.04700 0.68500 0.01800 O2 0.08700 0.21280 0.26800 0.02100 O3 0.13740 0.16870 0.44500 0.02700 O4 0.24010 0.10450 0.54400 0.03100 O5 0.09160 0.10960 0.75100 0.02700 O6 0.23550 0.07810 0.89300 0.02800 O7 0.05550 0.04120 0.84700 0.02200 Wat1 0.08400 0.04370 0.15800 0.02400 Wat2 0.04200 0.13880 0.04600 0.05000 Wat3 0.12900 0.21190 0.92400 0.04400 Wat4 0.23000 0.18690 0.71000 0.07200 Wat5 0.15620 0.01250 0.37600 0.03500 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 Ca 0.01500 0.01700 0.01400 0.00300 0.00000 0.00000 Na 0.06400 0.06200 0.02200 -0.03400 0.01700 -0.00700 Cu 0.02000 0.02100 0.01700 0.01000 0.00700 0.00900 P1 0.02000 0.02100 0.01500 -0.00400 0.00400 0.00000 P2 0.01800 0.01800 0.01700 0.00000 0.00300 0.00300 O1 0.01700 0.02300 0.01300 0.00000 -0.00300 -0.00200 O2 0.01900 0.02600 0.01800 -0.00600 -0.00100 0.00600 O3 0.02400 0.03900 0.01900 0.01400 0.00500 0.00600 O4 0.03400 0.03500 0.02500 0.02300 0.01700 0.01600 O5 0.03600 0.02200 0.02200 0.00800 0.01700 0.01100 O6 0.02700 0.03500 0.02200 -0.00900 -0.00200 -0.00800 O7 0.02500 0.02500 0.01700 -0.01200 0.00300 -0.00100 Wat1 0.01900 0.02700 0.02500 -0.00200 0.00300 -0.00400 Wat2 0.06100 0.05400 0.03600 -0.00800 0.01100 -0.00400 Wat3 0.04200 0.04500 0.04500 0.00300 -0.00600 -0.01400 Wat4 0.05900 0.10800 0.04900 -0.04600 0.02000 -0.02900 Wat5 0.02800 0.03800 0.03800 -0.00200 -0.01000 -0.00400