data_Diamond _cell_length_a 3.56712 _cell_length_b 3.56712 _cell_length_c 3.56712 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 45.39 _symmetry_space_group_name_H-M 'F d -3 m S' _symmetry_Int_Tables_number 227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'z+1/4, y+1/4, -x+1/4' 2 'y+1/4, x+1/4, -z+1/4' 3 'x+1/4, z+1/4, -y+1/4' 4 'z+1/4, x+1/4, -y+1/4' 5 'y+1/4, z+1/4, -x+1/4' 6 'x+1/4, y+1/4, -z+1/4' 7 'z+1/4, -y+1/4, x+1/4' 8 'y+1/4, -x+1/4, z+1/4' 9 'x+1/4, -z+1/4, y+1/4' 10 'z+1/4, -x+1/4, y+1/4' 11 'y+1/4, -z+1/4, x+1/4' 12 'x+1/4, -y+1/4, z+1/4' 13 '-z+1/4, y+1/4, x+1/4' 14 '-y+1/4, x+1/4, z+1/4' 15 '-x+1/4, z+1/4, y+1/4' 16 '-z+1/4, x+1/4, y+1/4' 17 '-y+1/4, z+1/4, x+1/4' 18 '-x+1/4, y+1/4, z+1/4' 19 '-z+1/4, -y+1/4, -x+1/4' 20 '-y+1/4, -x+1/4, -z+1/4' 21 '-x+1/4, -z+1/4, -y+1/4' 22 '-z+1/4, -x+1/4, -y+1/4' 23 '-y+1/4, -z+1/4, -x+1/4' 24 '-x+1/4, -y+1/4, -z+1/4' 25 '-z, -y, x' 26 '-y, -x, z' 27 '-x, -z, y' 28 '-z, -x, y' 29 '-y, -z, x' 30 '-x, -y, z' 31 '-z, y, -x' 32 '-y, x, -z' 33 '-x, z, -y' 34 '-z, x, -y' 35 '-y, z, -x' 36 '-x, y, -z' 37 'z, -y, -x' 38 'y, -x, -z' 39 'x, -z, -y' 40 'z, -x, -y' 41 'y, -z, -x' 42 'x, -y, -z' 43 'z, y, x' 44 'y, x, z' 45 'x, z, y' 46 'z, x, y' 47 'y, z, x' 48 'x, y, z' 49 'z+1/4, y+3/4, -x+3/4' 50 'y+1/4, x+3/4, -z+3/4' 51 'x+1/4, z+3/4, -y+3/4' 52 'z+1/4, x+3/4, -y+3/4' 53 'y+1/4, z+3/4, -x+3/4' 54 'x+1/4, y+3/4, -z+3/4' 55 'z+1/4, -y+3/4, x+3/4' 56 'y+1/4, -x+3/4, z+3/4' 57 'x+1/4, -z+3/4, y+3/4' 58 'z+1/4, -x+3/4, y+3/4' 59 'y+1/4, -z+3/4, x+3/4' 60 'x+1/4, -y+3/4, z+3/4' 61 '-z+1/4, y+3/4, x+3/4' 62 '-y+1/4, x+3/4, z+3/4' 63 '-x+1/4, z+3/4, y+3/4' 64 '-z+1/4, x+3/4, y+3/4' 65 '-y+1/4, z+3/4, x+3/4' 66 '-x+1/4, y+3/4, z+3/4' 67 '-z+1/4, -y+3/4, -x+3/4' 68 '-y+1/4, -x+3/4, -z+3/4' 69 '-x+1/4, -z+3/4, -y+3/4' 70 '-z+1/4, -x+3/4, -y+3/4' 71 '-y+1/4, -z+3/4, -x+3/4' 72 '-x+1/4, -y+3/4, -z+3/4' 73 '-z, -y+1/2, x+1/2' 74 '-y, -x+1/2, z+1/2' 75 '-x, -z+1/2, y+1/2' 76 '-z, -x+1/2, y+1/2' 77 '-y, -z+1/2, x+1/2' 78 '-x, -y+1/2, z+1/2' 79 '-z, y+1/2, -x+1/2' 80 '-y, x+1/2, -z+1/2' 81 '-x, z+1/2, -y+1/2' 82 '-z, x+1/2, -y+1/2' 83 '-y, z+1/2, -x+1/2' 84 '-x, y+1/2, -z+1/2' 85 'z, -y+1/2, -x+1/2' 86 'y, -x+1/2, -z+1/2' 87 'x, -z+1/2, -y+1/2' 88 'z, -x+1/2, -y+1/2' 89 'y, -z+1/2, -x+1/2' 90 'x, -y+1/2, -z+1/2' 91 'z, y+1/2, x+1/2' 92 'y, x+1/2, z+1/2' 93 'x, z+1/2, y+1/2' 94 'z, x+1/2, y+1/2' 95 'y, z+1/2, x+1/2' 96 'x, y+1/2, z+1/2' 97 'z+3/4, y+1/4, -x+3/4' 98 'y+3/4, x+1/4, -z+3/4' 99 'x+3/4, z+1/4, -y+3/4' 100 'z+3/4, x+1/4, -y+3/4' 101 'y+3/4, z+1/4, -x+3/4' 102 'x+3/4, y+1/4, -z+3/4' 103 'z+3/4, -y+1/4, x+3/4' 104 'y+3/4, -x+1/4, z+3/4' 105 'x+3/4, -z+1/4, y+3/4' 106 'z+3/4, -x+1/4, y+3/4' 107 'y+3/4, -z+1/4, x+3/4' 108 'x+3/4, -y+1/4, z+3/4' 109 '-z+3/4, y+1/4, x+3/4' 110 '-y+3/4, x+1/4, z+3/4' 111 '-x+3/4, z+1/4, y+3/4' 112 '-z+3/4, x+1/4, y+3/4' 113 '-y+3/4, z+1/4, x+3/4' 114 '-x+3/4, y+1/4, z+3/4' 115 '-z+3/4, -y+1/4, -x+3/4' 116 '-y+3/4, -x+1/4, -z+3/4' 117 '-x+3/4, -z+1/4, -y+3/4' 118 '-z+3/4, -x+1/4, -y+3/4' 119 '-y+3/4, -z+1/4, -x+3/4' 120 '-x+3/4, -y+1/4, -z+3/4' 121 '-z+1/2, -y, x+1/2' 122 '-y+1/2, -x, z+1/2' 123 '-x+1/2, -z, y+1/2' 124 '-z+1/2, -x, y+1/2' 125 '-y+1/2, -z, x+1/2' 126 '-x+1/2, -y, z+1/2' 127 '-z+1/2, y, -x+1/2' 128 '-y+1/2, x, -z+1/2' 129 '-x+1/2, z, -y+1/2' 130 '-z+1/2, x, -y+1/2' 131 '-y+1/2, z, -x+1/2' 132 '-x+1/2, y, -z+1/2' 133 'z+1/2, -y, -x+1/2' 134 'y+1/2, -x, -z+1/2' 135 'x+1/2, -z, -y+1/2' 136 'z+1/2, -x, -y+1/2' 137 'y+1/2, -z, -x+1/2' 138 'x+1/2, -y, -z+1/2' 139 'z+1/2, y, x+1/2' 140 'y+1/2, x, z+1/2' 141 'x+1/2, z, y+1/2' 142 'z+1/2, x, y+1/2' 143 'y+1/2, z, x+1/2' 144 'x+1/2, y, z+1/2' 145 'z+3/4, y+3/4, -x+1/4' 146 'y+3/4, x+3/4, -z+1/4' 147 'x+3/4, z+3/4, -y+1/4' 148 'z+3/4, x+3/4, -y+1/4' 149 'y+3/4, z+3/4, -x+1/4' 150 'x+3/4, y+3/4, -z+1/4' 151 'z+3/4, -y+3/4, x+1/4' 152 'y+3/4, -x+3/4, z+1/4' 153 'x+3/4, -z+3/4, y+1/4' 154 'z+3/4, -x+3/4, y+1/4' 155 'y+3/4, -z+3/4, x+1/4' 156 'x+3/4, -y+3/4, z+1/4' 157 '-z+3/4, y+3/4, x+1/4' 158 '-y+3/4, x+3/4, z+1/4' 159 '-x+3/4, z+3/4, y+1/4' 160 '-z+3/4, x+3/4, y+1/4' 161 '-y+3/4, z+3/4, x+1/4' 162 '-x+3/4, y+3/4, z+1/4' 163 '-z+3/4, -y+3/4, -x+1/4' 164 '-y+3/4, -x+3/4, -z+1/4' 165 '-x+3/4, -z+3/4, -y+1/4' 166 '-z+3/4, -x+3/4, -y+1/4' 167 '-y+3/4, -z+3/4, -x+1/4' 168 '-x+3/4, -y+3/4, -z+1/4' 169 '-z+1/2, -y+1/2, x' 170 '-y+1/2, -x+1/2, z' 171 '-x+1/2, -z+1/2, y' 172 '-z+1/2, -x+1/2, y' 173 '-y+1/2, -z+1/2, x' 174 '-x+1/2, -y+1/2, z' 175 '-z+1/2, y+1/2, -x' 176 '-y+1/2, x+1/2, -z' 177 '-x+1/2, z+1/2, -y' 178 '-z+1/2, x+1/2, -y' 179 '-y+1/2, z+1/2, -x' 180 '-x+1/2, y+1/2, -z' 181 'z+1/2, -y+1/2, -x' 182 'y+1/2, -x+1/2, -z' 183 'x+1/2, -z+1/2, -y' 184 'z+1/2, -x+1/2, -y' 185 'y+1/2, -z+1/2, -x' 186 'x+1/2, -y+1/2, -z' 187 'z+1/2, y+1/2, x' 188 'y+1/2, x+1/2, z' 189 'x+1/2, z+1/2, y' 190 'z+1/2, x+1/2, y' 191 'y+1/2, z+1/2, x' 192 'x+1/2, y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C0+ 0.000 0.000 0.000 1.0