data_global _chemical_name_mineral 'Reppiaite' loop_ _publ_author_name 'Barbier J' _journal_name_full 'European Journal of Mineralogy' _journal_volume 8 _journal_year 1996 _journal_page_first 77 _journal_page_last 84 _publ_section_title ; Crystal structure of Ni5(AsO4)2(OH)4 and its comparison to other M5(XO4)2(OH)4 compounds ; _database_code_amcsd 0006613 _chemical_formula_sum 'Ni5 As2 O12 H4' _cell_length_a 9.291 _cell_length_b 9.008 _cell_length_c 5.149 _cell_angle_alpha 90 _cell_angle_beta 98.70 _cell_angle_gamma 90 _cell_volume 425.979 _exptl_crystal_density_diffrn 4.984 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-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_U_iso_or_equiv Ni1 0.50000 0.31952 0.00000 0.00603 Ni2 0.50000 0.15535 0.50000 0.00584 Ni3 0.00000 0.00000 0.50000 0.00623 As 0.68716 0.00000 0.05532 0.00465 O1 0.36900 0.15210 0.12520 0.00780 O2 0.87360 0.00000 0.11390 0.00670 O3 0.63050 0.00000 0.35320 0.00700 O-H4 0.39570 0.32720 -0.36280 0.00640 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 0.00710 0.00766 0.00447 0.00000 0.00012 0.00000 Ni2 0.00674 0.00701 0.00516 0.00000 0.00094 0.00000 Ni3 0.00830 0.00625 0.00534 0.00000 0.00048 0.00000 As 0.00422 0.00702 0.00393 0.00000 0.00012 0.00000 O1 0.00874 0.00834 0.00728 -0.00133 0.00016 -0.00222 O2 0.00470 0.00994 0.00627 0.00000 -0.00079 0.00000 O3 0.00680 0.00898 0.00701 0.00000 0.00223 0.00000 O-H4 0.00690 0.00736 0.00625 -0.00027 0.00050 0.00080