#------------------------------------------------------------------------------ #$Date: 2015-09-05 14:41:06 +0300 (Sat, 05 Sep 2015) $ #$Revision: 154477 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/52/98/1529830.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1529830 loop_ _publ_author_name 'Edenharter, A.' 'Nowacki, W.' 'Weibel, M.' _publ_section_title ; Zur Struktur und Zusammensetzung von Cafarsit. Cafarsit, ein As(III) - Oxid, kein Arsenat ; _journal_name_full ; Schweizerische Mineralogische und Petrographische Mitteilungen ; _journal_page_first 1 _journal_page_last 16 _journal_volume 57 _journal_year 1977 _chemical_formula_sum 'As11.18 Ca5.92 Fe2.97 H4 Mn1.7 O40.68 Ti3' _chemical_name_systematic 'Ca5.92 Ti3 Fe2.97 Mn1.7 As11.18 H4 O40.68' _space_group_IT_number 201 _symmetry_space_group_name_Hall '-P 2ab 2bc 3' _symmetry_space_group_name_H-M 'P n -3 :2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.984 _cell_length_b 15.984 _cell_length_c 15.984 _cell_volume 4083.724 _citation_journal_id_ASTM SMPTA8 _cod_data_source_file Edenharter_SMPTA8_1977_206.cif _cod_data_source_block H4As11.18Ca5.92Fe2.97Mn1.7O40.68Ti3 _cod_chemical_formula_sum_orig 'H4 As11.18 Ca5.92 Fe2.97 Mn1.7 O40.68 Ti3' _cod_database_code 1529830 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y+1/2,z x,-y+1/2,-z+1/2 -x+1/2,y,-z+1/2 z,x,y -z+1/2,-x+1/2,y z,-x+1/2,-y+1/2 -z+1/2,x,-y+1/2 y,z,x y,-z+1/2,-x+1/2 -y+1/2,z,-x+1/2 -y+1/2,-z+1/2,x -x,-y,-z x-1/2,y-1/2,-z -x,y-1/2,z-1/2 x-1/2,-y,z-1/2 -z,-x,-y z-1/2,x-1/2,-y -z,x-1/2,y-1/2 z-1/2,-x,y-1/2 -y,-z,-x -y,z-1/2,x-1/2 y-1/2,-z,x-1/2 y-1/2,z-1/2,-x loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv O2 O-2 0.3059 0.0032 0.3631 0.94 0.0 O4 O-2 0.1657 0.7367 0.1467 0.87 0.0 Ca2 Ca+2 0.0934 0.6258 0.3556 0.66 0.0 O1 O-2 -0.0027 0.9834 0.1381 0.97 0.0 Fe1 Fe+2 0.25 0.75 0.75 0.74 0.0 Ti1 Ti+4 0.9511 0.75 0.25 1 0.0 O5 O-2 0.173 0.5911 0.2228 1 0.0 Mn1 Mn+2 0 0 0 0.8 0.0 O6 O-2 0.0329 0.6621 0.2239 1 0.0 As1 As+3 0.3735 0.3735 0.3735 0.85 0.0 As3 As+3 0.3918 0.6399 0.3508 0.68 0.0 O3 O-2 0.2915 0.6332 0.0465 1 0.0 Mn2 Mn+2 -0.0031 0.25 0.25 0.3 0.0 Fe2 Fe+2 -0.0031 0.25 0.25 0.62 0.0 Ca1 Ca+2 0.1561 0.1561 0.1561 0.98 0.0 As2 As+3 0.23 0.9763 0.0376 0.9 0.0 O7 O-2 0.1746 0.4148 0.2178 1 0.0