data_global _amcsd_formula_title 'Mg2V2O7' loop_ _publ_author_name 'Nielsen U G' 'Jakobsen H J' 'Skibsted J' 'Norby P' _journal_name_full 'Dalton Transactions' _journal_volume 2001 _journal_year 2001 _journal_page_first 3214 _journal_page_last 3218 _publ_section_title ; Crystal structure of alpha-Mg2V2O7 from synchrotron X-ray powder diffraction and characterization by 51V MAS NMR spectroscopy Note: z-coordinate of V1 changed as directed by the author, Aug 2005. ; _database_code_amcsd 0012429 _chemical_formula_sum 'Mg2 V2 O7' _cell_length_a 6.599 _cell_length_b 8.406 _cell_length_c 9.472 _cell_angle_alpha 90 _cell_angle_beta 100.6085 _cell_angle_gamma 90 _cell_volume 516.443 _exptl_crystal_density_diffrn 3.376 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Mg1 0.14810 0.12140 0.46350 0.01600 Mg2 0.31210 0.38950 0.68210 0.01600 V1 0.35910 0.75870 0.53100 0.01280 V2 0.19190 0.01990 0.81510 0.01150 O1 0.61080 0.12820 0.12240 0.01000 O2 0.43100 0.13070 0.40100 0.01000 O3 0.17130 0.36980 0.45920 0.01200 O4 0.25070 0.35800 0.18810 0.01200 O5 0.67730 0.37280 0.35100 0.01900 O6 0.02540 0.07690 0.24540 0.01400 O7 0.85030 0.37830 0.00280 0.01000