data_global _amcsd_formula_title '(NH4)2(VO)(VP)O7' loop_ _publ_author_name 'Boudin S' 'Grandin A' 'Labbe P' 'Raveau B' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 52 _journal_year 1996 _journal_page_first 2668 _journal_page_last 2670 _publ_section_title ; (NH4)2(VO)(VP)O7, a layered structure comprising tetrahedral VPO7 groups _cod_database_code 1001731 ; _database_code_amcsd 0010309 _chemical_formula_sum 'P1.02 V1.98 O8 N2' _cell_length_a 8.6233 _cell_length_b 8.6233 _cell_length_c 5.6384 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 419.279 _exptl_crystal_density_diffrn 2.285 _symmetry_space_group_name_H-M 'P 4 b m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-y,1/2-x,z' '-y,x,z' '1/2+x,1/2-y,z' '-x,-y,z' '1/2+y,1/2+x,z' 'y,-x,z' '1/2-x,1/2+y,z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P1 0.36969 0.13031 0.06353 0.51000 V1 0.36969 0.13031 0.06353 0.49000 V2 0.00000 0.00000 0.05930 1.00000 O1 0.50000 0.50000 0.34360 1.00000 O2 0.36990 0.13010 0.34400 1.00000 O3 0.70190 0.41690 -0.04020 1.00000 O4 0.50000 0.00000 -0.03500 1.00000 N1 0.17010 0.32990 0.58500 1.00000 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 P1 0.01100 0.01100 0.00680 -0.00400 0.00000 0.00000 V1 0.00760 0.00760 0.02500 -0.00040 -0.00590 0.00590 V2 0.01080 0.01080 0.01830 0.00000 0.00000 0.00000 O1 0.03000 0.03000 0.02300 0.00000 0.00000 0.00000 O2 0.02290 0.02290 0.02000 0.00380 0.00030 -0.00030 O3 0.01340 0.03100 0.03400 0.00650 -0.00080 -0.00970 O4 0.05900 0.05900 0.01700 -0.01600 0.00000 0.00000 N1 0.04900 0.04900 0.02900 0.02600 0.00000 0.00000