56 NH_3 & P 2_1 3-T^4 #198 & cP16 & ND_3 data from Wyckoff Vol II. pp. 117-9 N 1.10474700 1.10474700 1.10474700 H 1.90403400 1.33995120 0.55695540 H 0.55695540 1.90403400 1.33995120 H 1.33995120 0.55695540 1.90403400 N 1.10474700 1.10474700 6.19574700 N 3.65024700 1.44075300 3.98625300 H 1.90403400 1.33995120 5.64795540 H 4.44953400 1.20554880 4.53404460 H 0.55695540 1.90403400 6.43095120 H 3.10245540 0.64146600 3.75104880 H 1.33995120 0.55695540 6.99503400 H 3.88545120 1.98854460 3.18696600 N 1.10474700 6.19574700 1.10474700 N 1.44075300 3.98625300 3.65024700 H 1.90403400 6.43095120 0.55695540 H 0.64146600 3.75104880 3.10245540 H 0.55695540 6.99503400 1.33995120 H 1.98854460 3.18696600 3.88545120 H 1.33995120 5.64795540 1.90403400 H 1.20554880 4.53404460 4.44953400 N 1.10474700 6.19574700 6.19574700 N 3.65024700 6.53175300 3.98625300 H 1.90403400 6.43095120 5.64795540 H 4.44953400 6.29654880 4.53404460 H 0.55695540 6.99503400 6.43095120 H 3.10245540 5.73246600 3.75104880 H 1.33995120 5.64795540 6.99503400 H 3.88545120 7.07954460 3.18696600 N 6.19574700 1.10474700 1.10474700 N 3.98625300 3.65024700 1.44075300 H 6.99503400 1.33995120 0.55695540 H 3.18696600 3.88545120 1.98854460 H 5.64795540 1.90403400 1.33995120 H 4.53404460 4.44953400 1.20554880 H 6.43095120 0.55695540 1.90403400 H 3.75104880 3.10245540 0.64146600 N 6.19574700 1.10474700 6.19574700 N 3.98625300 3.65024700 6.53175300 H 6.99503400 1.33995120 5.64795540 H 3.18696600 3.88545120 7.07954460 H 5.64795540 1.90403400 6.43095120 H 4.53404460 4.44953400 6.29654880 H 6.43095120 0.55695540 6.99503400 H 3.75104880 3.10245540 5.73246600 N 6.19574700 6.19574700 1.10474700 N 6.53175300 3.98625300 3.65024700 H 6.99503400 6.43095120 0.55695540 H 5.73246600 3.75104880 3.10245540 H 5.64795540 6.99503400 1.33995120 H 7.07954460 3.18696600 3.88545120 H 6.43095120 5.64795540 1.90403400 H 6.29654880 4.53404460 4.44953400 N 6.19574700 6.19574700 6.19574700 H 6.99503400 6.43095120 5.64795540 H 5.64795540 6.99503400 6.43095120 H 6.43095120 5.64795540 6.99503400 **************************************** Primitive vectors a(1) = 5.09100000 0.00000000 0.00000000 a(2) = 0.00000000 5.09100000 0.00000000 a(3) = 0.00000000 0.00000000 5.09100000 Volume = 131.94996857 Reciprocal vectors b(1) = 0.19642506 0.00000000 0.00000000 b(2) = 0.00000000 0.19642506 0.00000000 b(3) = 0.00000000 0.00000000 0.19642506 Basis Vectors: Atom Lattice Coordinates Cartesian Coordinates N 0.21700000 0.21700000 0.21700000 1.10474700 1.10474700 1.10474700 N 0.71700000 0.28300000 -0.21700000 3.65024700 1.44075300 -1.10474700 N -0.21700000 0.71700000 0.28300000 -1.10474700 3.65024700 1.44075300 N 0.28300000 -0.21700000 0.71700000 1.44075300 -1.10474700 3.65024700 H 0.37400000 0.26320000 0.10940000 1.90403400 1.33995120 0.55695540 H 0.87400000 0.23680000 -0.10940000 4.44953400 1.20554880 -0.55695540 H -0.37400000 0.76320000 0.39060000 -1.90403400 3.88545120 1.98854460 H 0.12600000 -0.26320000 0.60940000 0.64146600 -1.33995120 3.10245540 H 0.10940000 0.37400000 0.26320000 0.55695540 1.90403400 1.33995120 H 0.60940000 0.12600000 -0.26320000 3.10245540 0.64146600 -1.33995120 H -0.10940000 0.87400000 0.23680000 -0.55695540 4.44953400 1.20554880 H 0.39060000 -0.37400000 0.76320000 1.98854460 -1.90403400 3.88545120 H 0.26320000 0.10940000 0.37400000 1.33995120 0.55695540 1.90403400 H 0.76320000 0.39060000 -0.37400000 3.88545120 1.98854460 -1.90403400 H -0.26320000 0.60940000 0.12600000 -1.33995120 3.10245540 0.64146600 H 0.23680000 -0.10940000 0.87400000 1.20554880 -0.55695540 4.44953400