data_global _amcsd_formula_title 'MoAs2O7' loop_ _publ_author_name 'Hums E' 'Burzlaff H' 'Rothammel W' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 49 _journal_year 1993 _journal_page_first 641 _journal_page_last 642 _publ_section_title ; Structure of MoAs2O7: corrigendum and addendum Note: AnisoU's from ICSD ; _database_code_amcsd 0010284 _chemical_formula_sum 'Mo As2 O7' _cell_length_a 16.14 _cell_length_b 4.550 _cell_length_c 7.788 _cell_angle_alpha 90 _cell_angle_beta 100.07 _cell_angle_gamma 90 _cell_volume 563.117 _exptl_crystal_density_diffrn 4.220 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-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 Mo 0.09911 0.00050 0.15991 0.00970 As1 0.05763 0.46060 0.82515 0.00920 As2 0.21193 0.57570 0.61560 0.01180 O1 0.12600 0.25820 0.96690 0.01210 O2 0.10510 0.58700 0.66470 0.01410 O3 0.12510 0.22000 0.33380 0.01680 O4 0.02520 0.76020 0.92660 0.00920 O5 0.97550 0.26000 0.72840 0.01270 O6 0.18370 0.78400 0.16380 0.01830 O7 0.23690 0.20700 0.67580 0.01800 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 Mo 0.01010 0.00530 0.01380 -0.00010 -0.00190 0.00060 As1 0.01030 0.00470 0.01270 0.00030 0.00040 -0.00010 As2 0.01240 0.00930 0.01370 0.00010 0.00090 0.00140 O1 0.01300 0.00800 0.01500 0.00100 0.00000 0.00100 O2 0.01100 0.01400 0.01700 0.00300 0.00000 0.00100 O3 0.02200 0.01100 0.01700 -0.00500 -0.00300 -0.00200 O4 0.01200 0.00500 0.01100 0.00100 0.00200 -0.00200 O5 0.01300 0.01100 0.01400 -0.00400 -0.00200 -0.00100 O6 0.01300 0.01700 0.02500 0.00000 0.00000 0.00700 O7 0.02500 0.00900 0.02000 0.00500 -0.00800 -0.00200