data_global _chemical_name_mineral 'Melanovanadite' loop_ _publ_author_name 'Konnert J A' 'Evans H T' _journal_name_full 'American Mineralogist' _journal_volume 72 _journal_year 1987 _journal_page_first 637 _journal_page_last 644 _publ_section_title ; Crystal structure and crystal chemistry of melanovanadite, a natural vanadium bronze note: reportd Uiso values seem off by a factor of 10, so they have been modified ; _database_code_amcsd 0001095 _chemical_compound_source 'Minas Ragra, Cerro de Pasco, Peru' _chemical_formula_sum 'Ca1.02 V4 O15 H10' _cell_length_a 6.360 _cell_length_b 18.090 _cell_length_c 6.276 _cell_angle_alpha 110.18 _cell_angle_beta 101.62 _cell_angle_gamma 82.86 _cell_volume 662.672 _exptl_crystal_density_diffrn 2.479 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-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 Ca1 0.22200 0.24230 0.31660 0.90000 0.01310 Ca2 0.22620 0.74090 0.32350 0.12000 0.01310 V1A 0.67070 0.04680 0.69850 1.00000 0.01100 V2A 0.21740 0.02050 0.85580 1.00000 0.00900 O1A 0.03880 0.00020 0.28110 1.00000 0.01500 O2A 0.21760 0.10970 0.04440 1.00000 0.01700 O3A 0.67610 0.13920 0.72180 1.00000 0.01400 O4A 0.68510 0.04860 0.01170 1.00000 0.01300 O5A 0.37420 0.01490 0.63530 1.00000 0.01200 V1B 0.67260 0.54530 0.69570 1.00000 0.00950 V2B 0.21850 0.52110 0.85710 1.00000 0.01140 O1B 0.03870 0.50310 0.28580 1.00000 0.01200 O2B 0.20500 0.60900 0.04530 1.00000 0.01400 O3B 0.68560 0.63320 0.70670 1.00000 0.01800 O4B 0.68170 0.54900 0.01110 1.00000 0.01300 O5B 0.37130 0.51860 0.63620 1.00000 0.01200 Wat6 0.02050 0.75080 0.01090 1.00000 0.01900 Wat7 0.08330 0.16740 0.49620 1.00000 0.01900 Wat8 0.58520 0.20890 0.25610 1.00000 0.02100 Wat9 0.07590 0.67090 0.51710 1.00000 0.02100 Wat10 0.59800 0.71110 0.29080 1.00000 0.02100 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 Ca1 0.02100 0.01500 0.01600 -0.00100 0.00600 0.00300 V1A 0.01100 0.02000 0.00600 0.00000 0.00600 0.00600 V2A 0.00600 0.01100 0.00700 -0.00100 0.00100 0.00200 O1A 0.02200 0.03100 0.00700 0.00700 0.01200 0.00600 O2A 0.02600 0.01900 0.04000 -0.00400 0.00400 0.01700 O3A 0.03100 0.00500 0.02600 0.00200 0.00400 0.01100 O4A 0.01500 0.01600 0.01800 -0.00500 -0.00400 -0.00400 O5A 0.01000 0.02600 0.00500 0.00300 0.00400 0.00200 V1B 0.01000 0.01100 0.00600 0.00000 0.00100 0.00400 V2B 0.01600 0.02100 0.00300 0.00700 0.00600 0.00200 O1B 0.00800 0.02500 0.00800 -0.00100 -0.00200 0.00700 O2B 0.02300 0.03200 0.00600 0.00600 0.01000 -0.00500 O3B 0.03200 0.04100 0.02300 -0.01300 0.00200 0.00900 O4B 0.02100 0.02400 0.00500 0.01000 0.01000 0.00600 O5B 0.01100 0.02900 0.00800 -0.00600 0.00100 0.00900 Wat6 0.04500 0.02100 0.04700 0.00400 0.00800 0.01500 Wat7 0.05400 0.03400 0.01600 0.01200 0.01800 0.00600 Wat8 0.03200 0.03500 0.06500 -0.00600 0.02600 -0.01700 Wat9 0.05700 0.01700 0.06200 -0.00500 0.03000 0.01100 Wat10 0.05900 0.04600 0.02600 0.00200 -0.00200 -0.00600