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: theoretical study, in a triclinic setting ; _database_code_amcsd 0018361 _chemical_formula_sum 'Cu2 V2 O7' _cell_length_a 7.8468 _cell_length_b 5.6213 _cell_length_c 10.18 _cell_angle_alpha 103.61 _cell_angle_beta 109.71 _cell_angle_gamma 45.74 _cell_volume 302.746 _exptl_crystal_density_diffrn 3.740 _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 0.75820 0.85220 0.98410 Cu2 0.38970 0.85220 0.51590 Cu3 0.61030 0.14780 0.48410 Cu4 0.24190 0.14780 0.01590 V1 0.55660 0.44310 0.21340 V2 0.00030 0.44310 0.28660 V3 0.44340 0.55690 0.78660 V4 0.99970 0.55690 0.71340 O1 0.86500 0.27000 0.25000 O2 0.13500 0.73010 0.75000 O3 0.36730 0.81100 0.13540 O4 0.82180 0.81100 0.36460 O5 0.63270 0.18900 0.86460 O6 0.17820 0.18900 0.63540 O7 0.53390 0.18050 0.10210 O8 0.28560 0.18050 0.39790 O9 0.46610 0.81950 0.89790 O10 0.71440 0.81950 0.60210 O11 0.48530 0.50460 0.37230 O12 0.01010 0.50460 0.12770 O13 0.51470 0.49540 0.62770 O14 0.98990 0.49540 0.87230