122 SiO_2 & Keatite & P4_32_12-D_4^4 #96 (ab^4) & Shropshire et al., Z.f. Kristallographie, Kristallgeometrie, ... 112, 409-13 (1959) Si -4.6276800000 -1.2987360000 -0.0172400000 N -2.8139280000 -4.6052880000 -3.9134800000 N -4.6052880000 -2.8139280000 -4.7065200000 Ge -4.4037600000 -4.4037600000 0.0000000000 Si -1.2987360000 -4.6276800000 0.0172400000 O -4.7172480000 -0.4105200000 1.2930000000 O -0.4105200000 -4.7172480000 -1.2930000000 N -4.6500720000 -2.8587120000 0.3965200000 N -2.8139280000 -4.6052880000 4.7065200000 N -4.6052880000 -2.8139280000 3.9134800000 N -2.8587120000 -4.6500720000 -0.3965200000 F -4.8963840000 -5.2471920000 1.2326600000 F -5.2471920000 -4.8963840000 -1.2326600000 Si -2.8363200000 1.2987360000 -4.3272400000 O -4.1425200000 0.9852480000 -5.1720000000 O -2.7467520000 0.4105200000 -3.0170000000 N -2.8139280000 2.8587120000 -3.9134800000 N -4.6052880000 4.6500720000 -4.7065200000 F -1.5151920000 1.1643840000 -5.2323400000 Ge -4.4037600000 3.0602400000 0.0000000000 Ge -0.6717600000 0.6717600000 2.1550000000 Si -5.0307360000 0.8956800000 2.1377600000 Si -2.8363200000 1.2987360000 4.2927600000 Si -1.2987360000 2.8363200000 0.0172400000 O -4.1425200000 0.9852480000 3.4480000000 O -2.7467520000 0.4105200000 5.6030000000 O -0.4105200000 2.7467520000 -1.2930000000 N -4.6500720000 4.6052880000 0.3965200000 N -2.8139280000 2.8587120000 4.7065200000 N -4.6052880000 4.6500720000 3.9134800000 N -2.8587120000 2.8139280000 -0.3965200000 F -4.8963840000 2.2168080000 1.2326600000 F -1.5151920000 1.1643840000 3.3876600000 F -1.1643840000 1.5151920000 0.9223400000 F -5.2471920000 2.5676160000 -1.2326600000 Ge 0.6717600000 -0.6717600000 -2.1550000000 Si 2.8363200000 -1.2987360000 -0.0172400000 Si 1.2987360000 -2.8363200000 -4.2927600000 O 0.4105200000 -2.7467520000 -5.6030000000 N 4.6500720000 -4.6052880000 -3.9134800000 N 2.8587120000 -2.8139280000 -4.7065200000 F 1.5151920000 -1.1643840000 -0.9223400000 F 1.1643840000 -1.5151920000 -3.3876600000 Ge 3.0602400000 -4.4037600000 0.0000000000 Si 1.2987360000 -2.8363200000 4.3272400000 Si 0.8956800000 -5.0307360000 -2.1377600000 O 2.7467520000 -0.4105200000 1.2930000000 O 0.4105200000 -2.7467520000 3.0170000000 O 0.9852480000 -4.1425200000 -3.4480000000 N 2.8139280000 -2.8587120000 0.3965200000 N 4.6500720000 -4.6052880000 4.7065200000 N 2.8587120000 -2.8139280000 3.9134800000 N 4.6052880000 -4.6500720000 -0.3965200000 F 2.5676160000 -5.2471920000 1.2326600000 F 1.1643840000 -1.5151920000 5.2323400000 F 2.2168080000 -4.8963840000 -1.2326600000 O 0.9852480000 -4.1425200000 5.1720000000 Ge -3.0602400000 -3.0602400000 -4.3100000000 Si -2.4332640000 -0.8956800000 -2.1722400000 Si 4.6276800000 1.2987360000 -4.3272400000 Si 1.2987360000 4.6276800000 -4.2927600000 Si -0.8956800000 -2.4332640000 -6.4477600000 O 3.3214800000 0.9852480000 -5.1720000000 O -3.3214800000 -0.9852480000 -0.8620000000 O 4.7172480000 0.4105200000 -3.0170000000 O 0.4105200000 4.7172480000 -5.6030000000 N 0.8732880000 0.9180720000 -6.0684800000 N -0.8732880000 -0.9180720000 -1.7584800000 N 4.6500720000 2.8587120000 -3.9134800000 N 2.8587120000 4.6500720000 -4.7065200000 F -2.5676160000 -2.2168080000 -3.0773400000 F -2.2168080000 -2.5676160000 -5.5426600000 Ge 3.0602400000 3.0602400000 0.0000000000 Ge -3.0602400000 -3.0602400000 4.3100000000 Si 2.4332640000 0.8956800000 2.1377600000 Si -2.4332640000 -0.8956800000 6.4477600000 Si 4.6276800000 1.2987360000 4.2927600000 Si 1.2987360000 4.6276800000 4.3272400000 Si 0.8956800000 2.4332640000 -2.1377600000 Si -0.8956800000 -2.4332640000 2.1722400000 O 3.3214800000 0.9852480000 3.4480000000 O 4.7172480000 0.4105200000 5.6030000000 O 0.4105200000 4.7172480000 3.0170000000 O 0.9852480000 3.3214800000 -3.4480000000 O -0.9852480000 -3.3214800000 0.8620000000 N 0.8732880000 0.9180720000 2.5515200000 N 2.8139280000 4.6052880000 0.3965200000 N 4.6500720000 2.8587120000 4.7065200000 N 2.8587120000 4.6500720000 3.9134800000 N 4.6052880000 2.8139280000 -0.3965200000 N 0.9180720000 0.8732880000 -2.5515200000 N -0.9180720000 -0.8732880000 1.7584800000 F 2.5676160000 2.2168080000 1.2326600000 F -2.5676160000 -2.2168080000 5.5426600000 F 2.2168080000 2.5676160000 -1.2326600000 F -2.2168080000 -2.5676160000 3.0773400000 O 0.9852480000 3.3214800000 5.1720000000 N 0.9180720000 0.8732880000 6.0684800000 Ge -3.0602400000 4.4037600000 -4.3100000000 Si -0.8956800000 5.0307360000 -6.4477600000 F -2.5676160000 5.2471920000 -3.0773400000 F -2.2168080000 4.8963840000 -5.5426600000 Ge -3.0602400000 4.4037600000 4.3100000000 Si -0.8956800000 5.0307360000 2.1722400000 O -0.9852480000 4.1425200000 0.8620000000 F -2.5676160000 5.2471920000 5.5426600000 F -2.2168080000 4.8963840000 3.0773400000 Ge 4.4037600000 -3.0602400000 -4.3100000000 Si 5.0307360000 -0.8956800000 -2.1722400000 O 4.1425200000 -0.9852480000 -0.8620000000 F 4.8963840000 -2.2168080000 -3.0773400000 F 5.2471920000 -2.5676160000 -5.5426600000 Ge 4.4037600000 -3.0602400000 4.3100000000 Si 5.0307360000 -0.8956800000 6.4477600000 F 4.8963840000 -2.2168080000 5.5426600000 F 5.2471920000 -2.5676160000 3.0773400000 Ge 4.4037600000 4.4037600000 -4.3100000000 F 4.8963840000 5.2471920000 -3.0773400000 F 5.2471920000 4.8963840000 -5.5426600000 Ge 4.4037600000 4.4037600000 4.3100000000 F 4.8963840000 5.2471920000 5.5426600000 F 5.2471920000 4.8963840000 3.0773400000 **************************************** Primitive Vectors: a(1) = 7.46400000 0.00000000 0.00000000 a(2) = 0.00000000 7.46400000 0.00000000 a(3) = 0.00000000 0.00000000 8.62000000 Volume =480.23137152 Reciprocal Vectors: b(1) = 0.84179867 0.00000000 0.00000000 b(2) = 0.00000000 0.84179867 0.00000000 b(3) = 0.00000000 0.00000000 0.72890781 36 atoms in the basis Basis Vectors: Atom Lattice Coordinates Cartesian Coordinates Ge 0.41000000 0.41000000 0.00000000 3.06024000 3.06024000 0.00000000 Ge -0.41000000 -0.41000000 0.50000000 -3.06024000 -3.06024000 4.31000000 Ge 0.09000000 0.91000000 0.75000000 0.67176000 6.79224000 6.46500000 Ge 0.91000000 0.09000000 0.25000000 6.79224000 0.67176000 2.15500000 Si 0.32600000 0.12000000 0.24800000 2.43326400 0.89568000 2.13776000 Si -0.32600000 -0.12000000 0.74800000 -2.43326400 -0.89568000 6.44776000 Si 0.38000000 0.82600000 0.99800000 2.83632000 6.16526400 8.60276000 Si 0.62000000 0.17400000 0.49800000 4.62768000 1.29873600 4.29276000 Si 0.17400000 0.62000000 0.50200000 1.29873600 4.62768000 4.32724000 Si 0.82600000 0.38000000 0.00200000 6.16526400 2.83632000 0.01724000 Si 0.12000000 0.32600000 -0.24800000 0.89568000 2.43326400 -2.13776000 Si -0.12000000 -0.32600000 0.25200000 -0.89568000 -2.43326400 2.17224000 O 0.44500000 0.13200000 0.40000000 3.32148000 0.98524800 3.44800000 O -0.44500000 -0.13200000 0.90000000 -3.32148000 -0.98524800 7.75800000 O 0.36800000 0.94500000 0.15000000 2.74675200 7.05348000 1.29300000 O 0.63200000 0.05500000 0.65000000 4.71724800 0.41052000 5.60300000 O 0.05500000 0.63200000 0.35000000 0.41052000 4.71724800 3.01700000 O 0.94500000 0.36800000 -0.15000000 7.05348000 2.74675200 -1.29300000 O 0.13200000 0.44500000 -0.40000000 0.98524800 3.32148000 -3.44800000 O -0.13200000 -0.44500000 0.10000000 -0.98524800 -3.32148000 0.86200000 N 0.11700000 0.12300000 0.29600000 0.87328800 0.91807200 2.55152000 N -0.11700000 -0.12300000 0.79600000 -0.87328800 -0.91807200 6.86152000 N 0.37700000 0.61700000 0.04600000 2.81392800 4.60528800 0.39652000 N 0.62300000 0.38300000 0.54600000 4.65007200 2.85871200 4.70652000 N 0.38300000 0.62300000 0.45400000 2.85871200 4.65007200 3.91348000 N 0.61700000 0.37700000 -0.04600000 4.60528800 2.81392800 -0.39652000 N 0.12300000 0.11700000 -0.29600000 0.91807200 0.87328800 -2.55152000 N -0.12300000 -0.11700000 0.20400000 -0.91807200 -0.87328800 1.75848000 F 0.34400000 0.29700000 0.14300000 2.56761600 2.21680800 1.23266000 F -0.34400000 -0.29700000 0.64300000 -2.56761600 -2.21680800 5.54266000 F 0.20300000 0.84400000 0.89300000 1.51519200 6.29961600 7.69766000 F 0.79700000 0.15600000 0.39300000 5.94880800 1.16438400 3.38766000 F 0.15600000 0.79700000 0.60700000 1.16438400 5.94880800 5.23234000 F 0.84400000 0.20300000 0.10700000 6.29961600 1.51519200 0.92234000 F 0.29700000 0.34400000 -0.14300000 2.21680800 2.56761600 -1.23266000 F -0.29700000 -0.34400000 0.35700000 -2.21680800 -2.56761600 3.07734000