#------------------------------------------------------------------------------ #$Date: 2023-03-26 10:30:59 +0300 (Sun, 26 Mar 2023) $ #$Revision: 282067 $ #$URL: file:///home/coder/svn-repositories/cod/cif/8/10/06/8100662.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_8100662 loop_ _publ_author_name 'Ballirano, Paolo' 'Maras, Adriana' _publ_section_title ; Refinement of the crystal structure of arsenolite, As~2~O~3~ ; _journal_issue 2 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 177 _journal_page_last 178 _journal_volume 217 _journal_year 2002 _chemical_compound_source 'starting material (realgar) from Monte Sughereto, Latium, Italy' _chemical_formula_moiety 'As2 O3' _chemical_formula_structural 'As2 O3' _chemical_formula_sum 'As2 O3' _chemical_formula_weight 197.84 _chemical_name_common 'arsenic trioxide' _chemical_name_mineral Arsenolite _space_group_IT_number 227 _symmetry_cell_setting cubic _symmetry_space_group_name_Hall '-F 4vw 2vw 3' _symmetry_space_group_name_H-M 'F d -3 m :2' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 16 _cell_length_a 11.07343(5) _cell_length_b 11.07343 _cell_length_c 11.07343 _cell_measurement_temperature 295 _cell_volume 1357.83(2) _database_code_amcsd 0011094 _diffrn_ambient_temperature 298 _exptl_crystal_density_diffrn 3.871 _pd_proc_ls_prof_R_factor 0.0560 _pd_proc_ls_prof_wR_expected 0.0651 _pd_proc_ls_prof_wR_factor 0.0726 _refine_ls_R_Fsqd_factor 0.0676 _cod_depositor_comments ;Added _atom_site_type_symbol label and values. Antanas Vaitkus 2013-04-12 ------------------------------------------------------------------------------- The following automatic conversions were performed: '_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_geom_bond_publ_flag' value 'Y' changed to 'y' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_original_sg_symbol_H-M 'F d -3 m' _cod_database_code 8100662 _amcsd_database_code AMCSD#0010752 loop_ _symmetry_equiv_pos_site_id _space_group_symop_operation_xyz 1 x,y,z 2 -y,1/4+x,1/4+z 3 3/4-x,1/4-y,1/2+z 4 3/4+y,-x,3/4+z 5 x,1/4-y,1/4-z 6 3/4+y,1/4+x,1/2-z 7 3/4-x,y,3/4-z 8 -y,-x,-z 9 z,x,y 10 -x,1/4+z,1/4+y 11 3/4-z,1/4-x,1/2+y 12 3/4+x,-z,3/4+y 13 z,1/4-x,1/4-y 14 3/4+x,1/4+z,1/2-y 15 3/4-z,x,3/4-y 16 -x,-z,-y 17 y,z,x 18 -z,-y,-x 19 1/2-z,3/4+y,1/4+x 20 3/4+z,3/4+y,-x 21 1/4+z,-y,1/4+x 22 y,1/4-z,1/4-x 23 1/4-y,3/4-z,1/2+x 24 1/4-y,z,1/4-x 25 -x,-y,-z 26 y,3/4-x,3/4-z 27 1/4+x,3/4+y,1/2-z 28 1/4-y,x,1/4-z 29 -x,3/4+y,3/4+z 30 1/4-y,3/4-x,1/2+z 31 1/4+x,-y,1/4+z 32 y,x,z 33 -z,-x,-y 34 x,3/4-z,3/4-y 35 1/4+z,3/4+x,1/2-y 36 1/4-x,z,1/4-y 37 -z,3/4+x,3/4+y 38 1/4-x,3/4-z,1/2+y 39 1/4+z,-x,1/4+y 40 x,z,y 41 -y,-z,-x 42 z,y,x 43 1/2+z,1/4-y,3/4-x 44 1/4-z,1/4-y,x 45 3/4-z,y,3/4-x 46 -y,3/4+z,3/4+x 47 3/4+y,1/4+z,1/2-x 48 3/4+y,-z,3/4+x 49 x,1/2+y,1/2+z 50 -y,3/4+x,3/4+z 51 3/4-x,3/4-y,z 52 3/4+y,1/2-x,1/4+z 53 x,3/4-y,3/4-z 54 3/4+y,3/4+x,-z 55 3/4-x,1/2+y,1/4-z 56 -y,1/2-x,1/2-z 57 z,1/2+x,1/2+y 58 -x,3/4+z,3/4+y 59 3/4-z,3/4-x,y 60 3/4+x,1/2-z,1/4+y 61 z,3/4-x,3/4-y 62 3/4+x,3/4+z,-y 63 3/4-z,1/2+x,1/4-y 64 -x,1/2-z,1/2-y 65 y,1/2+z,1/2+x 66 -z,1/2-y,1/2-x 67 1/2-z,1/4+y,3/4+x 68 3/4+z,1/4+y,1/2-x 69 1/4+z,1/2-y,3/4+x 70 y,3/4-z,3/4-x 71 1/4-y,1/4-z,x 72 1/4-y,1/2+z,3/4-x 73 -x,1/2-y,1/2-z 74 y,1/4-x,1/4-z 75 1/4+x,1/4+y,-z 76 1/4-y,1/2+x,3/4-z 77 -x,1/4+y,1/4+z 78 1/4-y,1/4-x,z 79 1/4+x,1/2-y,3/4+z 80 y,1/2+x,1/2+z 81 -z,1/2-x,1/2-y 82 x,1/4-z,1/4-y 83 1/4+z,1/4+x,-y 84 1/4-x,1/2+z,3/4-y 85 -z,1/4+x,1/4+y 86 1/4-x,1/4-z,y 87 1/4+z,1/2-x,3/4+y 88 x,1/2+z,1/2+y 89 -y,1/2-z,1/2-x 90 z,1/2+y,1/2+x 91 1/2+z,3/4-y,1/4-x 92 1/4-z,3/4-y,1/2+x 93 3/4-z,1/2+y,1/4-x 94 -y,1/4+z,1/4+x 95 3/4+y,3/4+z,-x 96 3/4+y,1/2-z,1/4+x 97 1/2+x,y,1/2+z 98 1/2-y,1/4+x,3/4+z 99 1/4-x,1/4-y,z 100 1/4+y,-x,1/4+z 101 1/2+x,1/4-y,3/4-z 102 1/4+y,1/4+x,-z 103 1/4-x,y,1/4-z 104 1/2-y,-x,1/2-z 105 1/2+z,x,1/2+y 106 1/2-x,1/4+z,3/4+y 107 1/4-z,1/4-x,y 108 1/4+x,-z,1/4+y 109 1/2+z,1/4-x,3/4-y 110 1/4+x,1/4+z,-y 111 1/4-z,x,1/4-y 112 1/2-x,-z,1/2-y 113 1/2+y,z,1/2+x 114 1/2-z,-y,1/2-x 115 -z,3/4+y,3/4+x 116 1/4+z,3/4+y,1/2-x 117 3/4+z,-y,3/4+x 118 1/2+y,1/4-z,3/4-x 119 3/4-y,3/4-z,x 120 3/4-y,z,3/4-x 121 1/2-x,-y,1/2-z 122 1/2+y,3/4-x,1/4-z 123 3/4+x,3/4+y,-z 124 3/4-y,x,3/4-z 125 1/2-x,3/4+y,1/4+z 126 3/4-y,3/4-x,z 127 3/4+x,-y,3/4+z 128 1/2+y,x,1/2+z 129 1/2-z,-x,1/2-y 130 1/2+x,3/4-z,1/4-y 131 3/4+z,3/4+x,-y 132 3/4-x,z,3/4-y 133 1/2-z,3/4+x,1/4+y 134 3/4-x,3/4-z,y 135 3/4+z,-x,3/4+y 136 1/2+X,Z,1/2+Y 137 1/2-Y,-Z,1/2-X 138 1/2+Z,Y,1/2+X 139 Z,1/4-Y,1/4-X 140 3/4-Z,1/4-Y,1/2+X 141 1/4-Z,Y,1/4-X 142 1/2-Y,3/4+Z,1/4+X 143 1/4+Y,1/4+Z,-X 144 1/4+Y,-Z,1/4+X 145 1/2+X,1/2+Y,Z 146 1/2-Y,3/4+X,1/4+Z 147 1/4-X,3/4-Y,1/2+Z 148 1/4+Y,1/2-X,3/4+Z 149 1/2+X,3/4-Y,1/4-Z 150 1/4+Y,3/4+X,1/2-Z 151 1/4-X,1/2+Y,3/4-Z 152 1/2-Y,1/2-X,-Z 153 1/2+Z,1/2+X,Y 154 1/2-X,3/4+Z,1/4+Y 155 1/4-Z,3/4-X,1/2+Y 156 1/4+X,1/2-Z,3/4+Y 157 1/2+Z,3/4-X,1/4-Y 158 1/4+X,3/4+Z,1/2-Y 159 1/4-Z,1/2+X,3/4-Y 160 1/2-X,1/2-Z,-Y 161 1/2+Y,1/2+Z,X 162 1/2-Z,1/2-Y,-X 163 -Z,1/4+Y,1/4+X 164 1/4+Z,1/4+Y,-X 165 3/4+Z,1/2-Y,1/4+X 166 1/2+Y,3/4-Z,1/4-X 167 3/4-Y,1/4-Z,1/2+X 168 3/4-Y,1/2+Z,1/4-X 169 1/2-X,1/2-Y,-Z 170 1/2+Y,1/4-X,3/4-Z 171 3/4+X,1/4+Y,1/2-Z 172 3/4-Y,1/2+X,1/4-Z 173 1/2-X,1/4+Y,3/4+Z 174 3/4-Y,1/4-X,1/2+Z 175 3/4+X,1/2-Y,1/4+Z 176 1/2+Y,1/2+X,Z 177 1/2-Z,1/2-X,-Y 178 1/2+X,1/4-Z,3/4-Y 179 3/4+Z,1/4+X,1/2-Y 180 3/4-X,1/2+Z,1/4-Y 181 1/2-Z,1/4+X,3/4+Y 182 3/4-X,1/4-Z,1/2+Y 183 3/4+Z,1/2-X,1/4+Y 184 1/2+X,1/2+Z,Y 185 1/2-Y,1/2-Z,-X 186 1/2+Z,1/2+Y,X 187 Z,3/4-Y,3/4-X 188 3/4-Z,3/4-Y,X 189 1/4-Z,1/2+Y,3/4-X 190 1/2-Y,1/4+Z,3/4+X 191 1/4+Y,3/4+Z,1/2-X 192 1/4+Y,1/2-Z,3/4+X 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 0.01687(30) 0.01687(30) 0.01687(30) 0.00025(27) 0.00025(27) 0.00025(27) O2 0.0269(32) 0.0197(22) 0.0197(22) 0.0 0.0 0.0095(22) 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_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity AS1 As 0.77221(5) 0.77221(5) 0.77221(5) 1.0 Uani 0.01687 32 O2 O 0.9524(4) 0.125 0.125 1.0 Uani 0.0221 48 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag AS1 O2 1.786(2) 50_645 y AS1 O2 1.786(2) 127_465 y AS1 O2 1.786(2) 117_564 y loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 452454 2 AMCSD 0011094