data_0-TOPOS_81735_sqc1279 _database_code_ICSD 81735 _audit_creation_date 9/7/2021 _audit_creation_method ToposPro _chemical_formula_structural sqc1279 _chemical_name_systematic ; Magnesium Germanide (2/1). ; _chemical_formula_sum 'Ge0 Mg0' _citation_journal_abbrev 'J. Alloys Compd.' _citation_year 1996 _citation_journal_volume 235 _citation_page_first 250 _citation_page_last 255 _citation_special_details ; Title: Studies on A B2 - type intermetallic compounds.I. Mg2 Ge and M g2 Sn: single-crystal structure refinement and ab initio calculations . File: icsd1044.cif| ; loop_ _publ_author_name 'Grosch G.H.' 'Range K.J.' _cell_length_a 6.3849 _cell_length_b 6.3849 _cell_length_c 6.3849 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 260.2929 _cell_formula_units_Z 192 _symmetry_space_group_name_H-M 'F m -3 m' _symmetry_Int_Tables_number 225 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x,-y,-z 4 -x,y,-z 5 z,x,y 6 y,z,x 7 -z,-x,y 8 -y,z,-x 9 z,-x,-y 10 -y,-z,x 11 -z,x,-y 12 y,-z,-x 13 -y,-x,-z 14 y,x,-z 15 y,-x,z 16 -y,x,z 17 -x,-z,-y 18 -z,-y,-x 19 x,z,-y 20 -z,y,x 21 x,-z,y 22 z,y,-x 23 -x,z,y 24 z,-y,x 25 -x,-y,-z 26 x,y,-z 27 -x,y,z 28 x,-y,z 29 -z,-x,-y 30 -y,-z,-x 31 z,x,-y 32 y,-z,x 33 -z,x,y 34 y,z,-x 35 z,-x,y 36 -y,z,x 37 y,x,z 38 -y,-x,z 39 -y,x,-z 40 y,-x,-z 41 x,z,y 42 z,y,x 43 -x,-z,y 44 z,-y,-x 45 -x,z,-y 46 -z,-y,x 47 x,-z,-y 48 -z,y,-x 49 x,1/2+y,1/2+z 50 1/2+x,y,1/2+z 51 1/2+x,1/2+y,z 52 -x,1/2-y,1/2+z 53 1/2-x,-y,1/2+z 54 1/2-x,1/2-y,z 55 x,1/2-y,1/2-z 56 1/2+x,-y,1/2-z 57 1/2+x,1/2-y,-z 58 -x,1/2+y,1/2-z 59 1/2-x,y,1/2-z 60 1/2-x,1/2+y,-z 61 z,1/2+x,1/2+y 62 1/2+z,x,1/2+y 63 1/2+z,1/2+x,y 64 y,1/2+z,1/2+x 65 1/2+y,z,1/2+x 66 1/2+y,1/2+z,x 67 -z,1/2-x,1/2+y 68 1/2-z,-x,1/2+y 69 1/2-z,1/2-x,y 70 -y,1/2+z,1/2-x 71 1/2-y,z,1/2-x 72 1/2-y,1/2+z,-x 73 z,1/2-x,1/2-y 74 1/2+z,-x,1/2-y 75 1/2+z,1/2-x,-y 76 -y,1/2-z,1/2+x 77 1/2-y,-z,1/2+x 78 1/2-y,1/2-z,x 79 -z,1/2+x,1/2-y 80 1/2-z,x,1/2-y 81 1/2-z,1/2+x,-y 82 y,1/2-z,1/2-x 83 1/2+y,-z,1/2-x 84 1/2+y,1/2-z,-x 85 -y,1/2-x,1/2-z 86 1/2-y,-x,1/2-z 87 1/2-y,1/2-x,-z 88 y,1/2+x,1/2-z 89 1/2+y,x,1/2-z 90 1/2+y,1/2+x,-z 91 y,1/2-x,1/2+z 92 1/2+y,-x,1/2+z 93 1/2+y,1/2-x,z 94 -y,1/2+x,1/2+z 95 1/2-y,x,1/2+z 96 1/2-y,1/2+x,z 97 -x,1/2-z,1/2-y 98 1/2-x,-z,1/2-y 99 1/2-x,1/2-z,-y 100 -z,1/2-y,1/2-x 101 1/2-z,-y,1/2-x 102 1/2-z,1/2-y,-x 103 x,1/2+z,1/2-y 104 1/2+x,z,1/2-y 105 1/2+x,1/2+z,-y 106 -z,1/2+y,1/2+x 107 1/2-z,y,1/2+x 108 1/2-z,1/2+y,x 109 x,1/2-z,1/2+y 110 1/2+x,-z,1/2+y 111 1/2+x,1/2-z,y 112 z,1/2+y,1/2-x 113 1/2+z,y,1/2-x 114 1/2+z,1/2+y,-x 115 -x,1/2+z,1/2+y 116 1/2-x,z,1/2+y 117 1/2-x,1/2+z,y 118 z,1/2-y,1/2+x 119 1/2+z,-y,1/2+x 120 1/2+z,1/2-y,x 121 -x,1/2-y,1/2-z 122 1/2-x,-y,1/2-z 123 1/2-x,1/2-y,-z 124 x,1/2+y,1/2-z 125 1/2+x,y,1/2-z 126 1/2+x,1/2+y,-z 127 -x,1/2+y,1/2+z 128 1/2-x,y,1/2+z 129 1/2-x,1/2+y,z 130 x,1/2-y,1/2+z 131 1/2+x,-y,1/2+z 132 1/2+x,1/2-y,z 133 -z,1/2-x,1/2-y 134 1/2-z,-x,1/2-y 135 1/2-z,1/2-x,-y 136 -y,1/2-z,1/2-x 137 1/2-y,-z,1/2-x 138 1/2-y,1/2-z,-x 139 z,1/2+x,1/2-y 140 1/2+z,x,1/2-y 141 1/2+z,1/2+x,-y 142 y,1/2-z,1/2+x 143 1/2+y,-z,1/2+x 144 1/2+y,1/2-z,x 145 -z,1/2+x,1/2+y 146 1/2-z,x,1/2+y 147 1/2-z,1/2+x,y 148 y,1/2+z,1/2-x 149 1/2+y,z,1/2-x 150 1/2+y,1/2+z,-x 151 z,1/2-x,1/2+y 152 1/2+z,-x,1/2+y 153 1/2+z,1/2-x,y 154 -y,1/2+z,1/2+x 155 1/2-y,z,1/2+x 156 1/2-y,1/2+z,x 157 y,1/2+x,1/2+z 158 1/2+y,x,1/2+z 159 1/2+y,1/2+x,z 160 -y,1/2-x,1/2+z 161 1/2-y,-x,1/2+z 162 1/2-y,1/2-x,z 163 -y,1/2+x,1/2-z 164 1/2-y,x,1/2-z 165 1/2-y,1/2+x,-z 166 y,1/2-x,1/2-z 167 1/2+y,-x,1/2-z 168 1/2+y,1/2-x,-z 169 x,1/2+z,1/2+y 170 1/2+x,z,1/2+y 171 1/2+x,1/2+z,y 172 z,1/2+y,1/2+x 173 1/2+z,y,1/2+x 174 1/2+z,1/2+y,x 175 -x,1/2-z,1/2+y 176 1/2-x,-z,1/2+y 177 1/2-x,1/2-z,y 178 z,1/2-y,1/2-x 179 1/2+z,-y,1/2-x 180 1/2+z,1/2-y,-x 181 -x,1/2+z,1/2-y 182 1/2-x,z,1/2-y 183 1/2-x,1/2+z,-y 184 -z,1/2-y,1/2+x 185 1/2-z,-y,1/2+x 186 1/2-z,1/2-y,x 187 x,1/2-z,1/2-y 188 1/2+x,-z,1/2-y 189 1/2+x,1/2-z,-y 190 -z,1/2+y,1/2-x 191 1/2-z,y,1/2-x 192 1/2-z,1/2+y,-x loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg1 Mg 8 0.25000 0.25000 0.25000 1.0000 Ge1 Ge 4 0.00000 0.00000 0.00000 1.0000 loop_ _topol_link.node_label_1 _topol_link.node_label_2 _topol_link.distance _topol_link.site_symmetry_symop_1 _topol_link.site_symmetry_translation_1_x _topol_link.site_symmetry_translation_1_y _topol_link.site_symmetry_translation_1_z _topol_link.site_symmetry_symop_2 _topol_link.site_symmetry_translation_2_x _topol_link.site_symmetry_translation_2_y _topol_link.site_symmetry_translation_2_z _topol_link.type _topol_link.multiplicity Mg1 Ge1 2.7647 1 0 0 0 1 0 0 0 v 32 Mg1 Mg1 3.1925 1 0 0 0 15 0 0 0 v 24 #End of data_0-TOPOS_81735_sqc1279