data_global _chemical_name_mineral 'Metarossite' loop_ _publ_author_name 'Kobsch A' 'Downs R T' 'Domanik K J' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 72 _journal_year 2016 _journal_page_first 1280 _journal_page_last 1284 _publ_section_title ; Redetermination of metarossite, CaV5+2O6*2H2O ; _database_code_amcsd 0020635 _chemical_compound_source 'Blue Cap mine, San Juan County, Utah, USA' _chemical_formula_sum 'Ca.968 V1.885 O8 H4' _cell_length_a 6.2059 _cell_length_b 7.0635 _cell_length_c 7.7516 _cell_angle_alpha 93.166 _cell_angle_beta 96.548 _cell_angle_gamma 105.883 _cell_volume 323.359 _exptl_crystal_density_diffrn 2.741 _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 Ca 0.76198 0.46290 0.14941 0.96800 0.01347 V1 0.44830 0.10219 0.33436 0.94200 0.00985 V2 0.37324 0.58262 0.34627 0.94300 0.00920 O1 0.40476 0.84797 0.41681 1.00000 0.01664 O2 0.52482 0.38667 0.38662 1.00000 0.01327 OW3 0.85213 0.76371 0.36687 1.00000 0.02623 O4 0.10320 0.47262 0.33287 1.00000 0.01847 O5 0.18964 0.06833 0.23183 1.00000 0.02388 O6 0.62123 0.11132 0.19093 1.00000 0.02646 O7 0.43045 0.59975 0.14080 1.00000 0.01860 OW8 0.00442 0.72245 0.00603 1.00000 0.01890 H1 0.94305 0.74965 0.45527 1.00000 0.04000 H2 0.91127 0.88151 0.32691 1.00000 0.04000 H3 0.07556 0.81965 0.07351 1.00000 0.04000 H4 -0.06818 0.77591 -0.08228 1.00000 0.04000 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 0.01257 0.01497 0.01215 0.00252 0.00183 0.00180 V1 0.01314 0.00689 0.00852 0.00176 0.00029 0.00008 V2 0.01155 0.00736 0.00783 0.00227 -0.00091 -0.00009 O1 0.02508 0.01093 0.01229 0.00370 -0.00027 0.00015 O2 0.01503 0.01121 0.01325 0.00425 -0.00018 -0.00021 OW3 0.02640 0.02282 0.02687 0.00343 0.00125 0.00288 O4 0.01625 0.01835 0.01913 0.00331 -0.00053 0.00142 O5 0.02485 0.01575 0.02663 0.00318 -0.00760 0.00017 O6 0.03907 0.01751 0.02313 0.00431 0.01535 0.00022 O7 0.02204 0.01948 0.01457 0.00689 0.00091 0.00193 OW8 0.02250 0.01544 0.01564 0.00165 -0.00088 0.00082