data_global _chemical_name_mineral 'Ziesite' loop_ _publ_author_name 'Yashima M' 'Suzuki R O' _journal_name_full 'Physical Review' _journal_volume B79 _journal_year 2009 _journal_page_first 125201 _journal_page_last 6 _publ_section_title ; Electronic structure and magnetic properties of monoclinic beta-Cu2V2O7: A GGA+U study Note: this is a modification of the monoclinic structure from the Calvo & Faggiani (1975) paper, in the triclinic setting ; _database_code_amcsd 0018362 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Cu2 V2 O7' _cell_length_a 7.687 _cell_length_b 5.54982 _cell_length_c 10.09 _cell_angle_alpha 104 _cell_angle_beta 110.45 _cell_angle_gamma 46.17 _cell_volume 290.958 _exptl_crystal_density_diffrn 3.892 _symmetry_space_group_name_H-M 'P 1' loop_ _space_group_symop_operation_xyz 'x,y,z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cu1 0.76380 0.85280 0.98600 Cu2 0.38340 0.85280 0.51400 Cu3 0.61660 0.14720 0.48600 Cu4 0.23620 0.14720 0.01400 V1 0.56410 0.44380 0.21300 V2 0.99210 0.44380 0.28700 V3 0.43590 0.55620 0.78700 V4 0.00790 0.55620 0.71300 O1 0.86460 0.27080 0.25000 O2 0.13540 0.72920 0.75000 O3 0.36310 0.80580 0.13380 O4 0.83110 0.80580 0.36620 O5 0.63690 0.19420 0.86620 O6 0.16890 0.19420 0.63380 O7 0.53440 0.17620 0.10240 O8 0.28940 0.17620 0.39760 O9 0.46560 0.82380 0.89760 O10 0.71060 0.82380 0.60240 O11 0.48460 0.50240 0.37090 O12 0.01300 0.50240 0.12910 O13 0.51540 0.49760 0.62910 O14 0.98700 0.49760 0.87090