data_global _chemical_name_mineral 'Mixite' loop_ _publ_author_name 'Miletich R' 'Zemann J' 'Nowak M' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 24 _journal_year 1997 _journal_page_first 411 _journal_page_last 422 _publ_section_title ; Reversible hydration in synthetic mixite, BiCu6(OH)6(AsO4)3.nH2O(n<=3): hydration kinetics and crystal chemistry Sample: N2 ; _database_code_amcsd 0008027 _chemical_formula_sum 'Bi Cu6 As3 O19 H8' _cell_length_a 13.631 _cell_length_b 13.631 _cell_length_c 5.905 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 950.180 _exptl_crystal_density_diffrn 3.939 _symmetry_space_group_name_H-M 'P 63/m' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x+y,-x,1/2-z' 'x-y,x,1/2+z' 'y,-x+y,-z' '-y,x-y,z' 'x,y,1/2-z' '-x,-y,1/2+z' 'x-y,x,-z' '-x+y,-x,z' '-y,x-y,1/2-z' 'y,-x+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_occupancy _atom_site_U_iso_or_equiv Bi 0.33333 0.66667 0.25000 1.00000 0.01646 Cu 0.41039 0.09640 0.49746 1.00000 0.01558 As 0.65630 0.14978 0.25000 1.00000 0.01267 O1 0.80120 0.21580 0.25000 1.00000 0.01735 O2 0.60820 0.00750 0.25000 1.00000 0.01988 O3 0.60490 0.17760 0.48250 1.00000 0.01710 O-H4 0.36950 -0.00570 0.25000 1.00000 0.01596 O-H5 0.44030 0.19610 0.75000 1.00000 0.02014 WatO6 0.02100 0.18500 0.25000 0.08333 0.04179 WatO8 0.16800 0.19500 0.08300 0.08333 0.03800 WatO9 0.19100 0.11800 0.10900 0.04167 0.02660 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 Bi 0.01737 0.01737 0.01471 0.00868 0.00000 0.00000 Cu 0.02181 0.01292 0.01111 0.00805 -0.00049 0.00004 As 0.01271 0.01250 0.01125 0.00529 0.00000 0.00000 O1 0.01186 0.02513 0.01161 -0.00657 0.00000 0.00000 O2 0.03120 0.01603 0.01512 -0.00657 0.00000 0.00000 O3 0.01257 0.01963 0.01708 0.00720 0.00138 -0.00477 O-H4 0.02485 0.01588 0.01155 0.01348 0.00000 0.00000 O-H5 0.03127 0.01730 0.01277 0.01257 0.00000 0.00000