data_global _chemical_name_mineral 'Cafarsite' loop_ _publ_author_name 'Edenharter A' 'Nowacki W' 'Weibel M' _journal_name_full 'Schweizerische Mineralogische und Petrographische Mitteilungen' _journal_volume 57 _journal_year 1977 _journal_page_first 1 _journal_page_last 16 _publ_section_title ; Zur Struktur und Zusammensetzung von Cafarsit, Cafarsit ein As(III)-oxid, kein Arsenat Note: Water positions were not determined ; _database_code_amcsd 0015405 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'As22.36 Ca11.84 Ti6 Fe5.94 Mn3.4 O81.36' _cell_length_a 15.984 _cell_length_b 15.984 _cell_length_c 15.984 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4083.725 _exptl_crystal_density_diffrn 3.462 _symmetry_space_group_name_H-M 'P n 3' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+z,1/2+x,-y' '1/2+z,-x,1/2+y' '-z,1/2+x,1/2+y' '-z,-x,-y' 'y,1/2-z,1/2-x' '1/2-y,1/2-z,x' '1/2-y,z,1/2-x' 'y,z,x' '1/2+x,-y,1/2+z' '-x,1/2+y,1/2+z' '1/2+x,1/2+y,-z' '-x,-y,-z' '1/2-z,1/2-x,y' '1/2-z,x,1/2-y' 'z,1/2-x,1/2-y' 'z,x,y' '-y,1/2+z,1/2+x' '1/2+y,1/2+z,-x' '1/2+y,-z,1/2+x' '-y,-z,-x' '1/2-x,y,1/2-z' 'x,1/2-y,1/2-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 As1 0.37350 0.37350 0.37350 0.85000 As2 0.23000 0.97630 0.03760 0.90000 As3 0.39180 0.63990 0.35080 0.68000 Ca1 0.15610 0.15610 0.15610 0.98000 Ca2 0.09340 0.62580 0.35560 0.66000 Ti 0.95110 0.75000 0.25000 1.00000 Fe1 0.25000 0.75000 0.75000 0.74000 Fe2 -0.00310 0.25000 0.25000 0.62000 Mn1 0.00000 0.00000 0.00000 0.80000 Mn2 -0.00310 0.25000 0.25000 0.30000 O1 -0.00270 0.98340 0.13810 0.97000 O2 0.30590 0.00320 0.36310 0.94000 O3 0.29150 0.63320 0.04650 1.00000 O4 0.16570 0.73670 0.14670 0.87000 O5 0.17300 0.59110 0.22280 1.00000 O6 0.03290 0.66210 0.22390 1.00000 O7 0.17460 0.41480 0.21780 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 As1 0.02718 0.02718 0.02718 0.00129 0.00129 0.00129 As2 0.02848 0.02459 0.02589 0.00000 0.00000 0.00129 As3 0.01941 0.01294 0.01553 0.00000 0.00388 0.00129 Ca1 0.05048 0.05048 0.05048 0.02200 0.02200 0.02200 Ca2 0.00647 0.01035 0.00777 -0.00129 0.00000 0.00259 Ti 0.01941 0.02459 0.02459 0.00000 0.00000 0.00388 Fe1 0.15791 0.01294 0.02200 0.00000 0.00000 0.00000 Fe2 0.01941 0.02330 0.02071 0.00000 0.00000 0.00000 Mn1 0.02459 0.02459 0.02459 0.00129 0.00129 0.00129 Mn2 0.01941 0.02330 0.02071 0.00000 0.00000 0.00000 O1 0.03236 0.02459 0.03236 0.02071 0.00000 -0.00259 O2 0.03495 0.03106 0.02071 -0.00129 -0.01035 0.00388 O3 0.03754 0.02200 0.03106 -0.00259 0.00647 0.00388 O4 0.02330 0.02330 0.01683 0.00518 0.00000 -0.00259 O5 0.09190 0.09190 0.06601 0.07378 0.03754 0.04012 O6 0.02977 0.03495 0.03236 -0.00647 0.01035 -0.00906 O7 0.08025 0.07636 0.02589 -0.03754 -0.00388 -0.00259