data_global _chemical_name_mineral 'Xanthiosite' loop_ _publ_author_name 'Barbier J' 'Frampton C' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 47 _journal_year 1991 _journal_page_first 457 _journal_page_last 462 _publ_section_title ; Structures of orthorhombic and monoclinic Ni3(AsO4)2 Note: AnisoU's taken from ICSD ; _database_code_amcsd 0009846 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ni3 As2 O8' _cell_length_a 5.764 _cell_length_b 9.559 _cell_length_c 10.194 _cell_angle_alpha 90 _cell_angle_beta 92.95 _cell_angle_gamma 90 _cell_volume 560.925 _exptl_crystal_density_diffrn 5.375 _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 Ni1 -0.11623 0.13508 -0.46619 0.00550 Ni2 -0.35785 0.13685 -0.21622 0.00540 Ni3 0.35985 0.12278 0.05781 0.00530 As1 0.36612 0.15639 0.38124 0.00430 As2 -0.12618 0.05552 0.20430 0.00400 O1 0.38340 0.22530 0.22910 0.00600 O2 0.60280 0.24370 0.45260 0.00700 O3 0.15560 0.23340 0.46490 0.00500 O4 -0.36660 0.01830 0.61870 0.00800 O5 0.37450 0.48980 0.37710 0.00500 O6 -0.13280 0.23170 0.19330 0.00700 O7 0.11270 -0.00500 0.13300 0.00600 O8 0.11910 0.50750 0.13620 0.00700 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 Ni1 0.00650 0.00480 0.00540 -0.00040 0.00120 0.00000 Ni2 0.00800 0.00330 0.00470 0.00090 0.00080 0.00030 Ni3 0.00800 0.00380 0.00420 0.00050 0.00050 0.00060 As1 0.00630 0.00290 0.00390 -0.00060 0.00090 -0.00050 As2 0.00530 0.00310 0.00370 0.00020 -0.00010 0.00010 O1 0.01100 0.00300 0.00300 0.00100 -0.00100 0.00100 O2 0.00700 0.00500 0.00700 -0.00300 -0.00100 0.00000 O3 0.00500 0.00400 0.00600 0.00000 0.00300 -0.00200 O4 0.01300 0.00300 0.00700 -0.00100 0.00300 0.00000 O5 0.00400 0.00600 0.00500 0.00000 -0.00200 0.00000 O6 0.01100 0.00400 0.00700 0.00100 0.00200 0.00100 O7 0.00400 0.00800 0.00700 0.00400 0.00100 0.00100 O8 0.01200 0.00600 0.00200 0.00000 0.00000 0.00000