data_global _chemical_name_mineral 'Poppiite' loop_ _publ_author_name 'Brigatti M F' 'Caprilli E' 'Marchesini M' _journal_name_full 'American Mineralogist' _journal_volume 91 _journal_year 2006 _journal_page_first 584 _journal_page_last 588 _publ_section_title ; Poppiite, the V3+ end-member of the pumpellyite group: Description and crystal structure ; _database_code_amcsd 0004139 _chemical_compound_source 'Gambatesa mine, val Graveglia, Genova, Northern Italy' _chemical_formula_sum '(Ca1.92 Na.08) V2.04 Fe.26 Mg.2 Mn.15 Al.43 Cu.01 Ti.02 Si2.91 O14 H4' _cell_length_a 19.2889 _cell_length_b 6.0444 _cell_length_c 8.8783 _cell_angle_alpha 90 _cell_angle_beta 97.328 _cell_angle_gamma 90 _cell_volume 1026.665 _exptl_crystal_density_diffrn 3.450 _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 _atom_site_U_iso_or_equiv CaW1 0.33970 0.50000 0.25250 0.96000 0.01200 NaW1 0.33970 0.50000 0.25250 0.04000 0.01200 CaW2 0.15560 0.50000 0.19180 0.96000 0.01500 NaW2 0.15560 0.50000 0.19180 0.04000 0.01500 V3+X 0.25000 0.25000 0.50000 0.32000 0.01000 Fe3+X 0.25000 0.25000 0.50000 0.26000 0.01000 MgX 0.25000 0.25000 0.50000 0.20000 0.01000 Mn2+X 0.25000 0.25000 0.50000 0.15000 0.01000 AlX 0.25000 0.25000 0.50000 0.08000 0.01000 Cu2+X 0.25000 0.25000 0.50000 0.01000 0.01000 V3+Y 0.49540 0.24760 0.25360 0.86000 0.00800 AlY 0.49540 0.24760 0.25360 0.13000 0.00800 TiY 0.49540 0.24760 0.25360 0.01000 0.00800 SiT1 0.09320 0.00000 0.05090 0.97000 0.00900 AlT1 0.09320 0.00000 0.05090 0.03000 0.00900 SiT2 0.24890 0.00000 0.16370 0.97000 0.01000 AlT2 0.24890 0.00000 0.16370 0.03000 0.01000 SiT3 0.40200 0.00000 0.46530 0.97000 0.00900 AlT3 0.40200 0.00000 0.46530 0.03000 0.00900 O1 0.07540 0.22180 0.13860 1.00000 0.01200 O2 0.24710 0.22800 0.26270 1.00000 0.01200 O3 0.41400 0.21930 0.36490 1.00000 0.01200 O4 0.44250 0.50000 0.12740 1.00000 0.01000 O5 0.45800 0.00000 0.12530 1.00000 0.01300 O6 0.04580 0.50000 0.37360 1.00000 0.01100 O7 0.53290 0.50000 0.37520 1.00000 0.01400 O8 0.17810 0.00000 0.03460 1.00000 0.01200 O9 0.32440 0.00000 0.52520 1.00000 0.01400 O10 0.31430 0.00000 0.06380 1.00000 0.01600 O11 0.18460 0.00000 0.49800 1.00000 0.01400 H5 0.46800 0.00000 0.03400 1.00000 0.02500 H7 0.54100 0.50000 0.48300 1.00000 0.02000 H10 0.36500 0.00000 0.10400 1.00000 0.02100 H11 0.14200 0.00000 0.43800 1.00000 0.02500 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 CaW1 0.01000 0.01300 0.01500 0.00000 0.00300 0.00000 NaW1 0.01000 0.01300 0.01500 0.00000 0.00300 0.00000 CaW2 0.01100 0.01000 0.02300 0.00000 -0.00100 0.00000 NaW2 0.01100 0.01000 0.02300 0.00000 -0.00100 0.00000 V3+X 0.01100 0.00900 0.01200 0.00100 0.00200 0.00100 Fe3+X 0.01100 0.00900 0.01200 0.00100 0.00200 0.00100 MgX 0.01100 0.00900 0.01200 0.00100 0.00200 0.00100 Mn2+X 0.01100 0.00900 0.01200 0.00100 0.00200 0.00100 AlX 0.01100 0.00900 0.01200 0.00100 0.00200 0.00100 Cu2+X 0.01100 0.00900 0.01200 0.00100 0.00200 0.00100 V3+Y 0.00800 0.00800 0.00900 0.00000 0.00100 0.00000 AlY 0.00800 0.00800 0.00900 0.00000 0.00100 0.00000 TiY 0.00800 0.00800 0.00900 0.00000 0.00100 0.00000 SiT1 0.00800 0.00900 0.00900 0.00000 0.00100 0.00000 AlT1 0.00800 0.00900 0.00900 0.00000 0.00100 0.00000 SiT2 0.01000 0.00800 0.01100 0.00000 -0.00100 0.00000 AlT2 0.01000 0.00800 0.01100 0.00000 -0.00100 0.00000 SiT3 0.00800 0.01000 0.00900 0.00000 0.00100 0.00000 AlT3 0.00800 0.01000 0.00900 0.00000 0.00100 0.00000 O1 0.01300 0.01100 0.01400 0.00100 0.00400 -0.00100 O2 0.01300 0.01000 0.01400 0.00000 0.00100 -0.00200 O3 0.01200 0.01100 0.01300 0.00200 0.00200 0.00200 O4 0.01100 0.01100 0.00900 0.00000 0.00000 0.00000 O5 0.01400 0.01600 0.00900 0.00000 0.00000 0.00000 O6 0.01000 0.01100 0.01100 0.00000 -0.00100 0.00000 O7 0.02000 0.01300 0.00900 0.00000 0.00100 0.00000 O8 0.00900 0.01500 0.01200 0.00000 0.00000 0.00000 O9 0.00800 0.02000 0.01400 0.00000 0.00100 0.00000 O10 0.01000 0.02200 0.01500 0.00000 0.00300 0.00000 O11 0.01100 0.01900 0.01200 0.00000 0.00200 0.00000