#######	Begin powder crystal structure	#######
data_Arsenolite
_pd_block_id	Arsenolite
_pd_block_diffractogram_id	PRL120846-120848_tt35_tof.xye
_pd_phase_name
;Arsenolite
;
_cell_length_a    10.8692(3)
_cell_length_b    10.8692(3)
_cell_length_c    10.8692(3)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume 1284.09(10)
_cell_measurement_temperature	295(1)
_diffrn_ambient_temperature	295(1)
_cell_measurement_pressure	8.1E5(2)
_diffrn_ambient_pressure	8.1E5(2)
_exptl_crystal_density_diffrn	4.0935(3)
_space_group_crystal_system            cubic        
_space_group_name_H-M_alt
;Fd-3m:2
;
loop_
	_space_group_symop_id
	_space_group_symop_operation_xyz
	  1 'x, y, z '
	  2 '-x, -z, -y '
	  3 '-x+1/4, -z-1/4, y+1/2 '
	  4 '-x+1/4, y+1/2, -z-1/4 '
	  5 '-x+1/2, z-1/4, y+1/4 '
	  6 '-x+1/2, y+1/4, z-1/4 '
	  7 '-x-1/4, -y+1/4, z+1/2 '
	  8 '-x-1/4, z+1/2, -y+1/4 '
	  9 '-y, -x, -z '
	 10 '-y, -z, -x '
	 11 '-y+1/4, -x-1/4, z+1/2 '
	 12 '-y+1/4, z+1/2, -x-1/4 '
	 13 '-y+1/2, z+1/4, x-1/4 '
	 14 '-y+1/2, x-1/4, z+1/4 '
	 15 '-y-1/4, -z+1/4, x+1/2 '
	 16 '-y-1/4, x+1/2, -z+1/4 '
	 17 '-z, -x, -y '
	 18 '-z, -y, -x '
	 19 '-z+1/4, -y-1/4, x+1/2 '
	 20 '-z+1/4, x+1/2, -y-1/4 '
	 21 '-z+1/2, y-1/4, x+1/4 '
	 22 '-z+1/2, x+1/4, y-1/4 '
	 23 '-z-1/4, -x+1/4, y+1/2 '
	 24 '-z-1/4, y+1/2, -x+1/4 '
	 25 'z, y, x '
	 26 'z, x, y '
	 27 'z+1/4, -y+1/2, x-1/4 '
	 28 'z+1/4, x-1/4, -y+1/2 '
	 29 'z+1/2, -x-1/4, -y+1/4 '
	 30 'z+1/2, -y+1/4, -x-1/4 '
	 31 'z-1/4, -x+1/2, y+1/4 '
	 32 'z-1/4, y+1/4, -x+1/2 '
	 33 'y, z, x '
	 34 'y, x, z '
	 35 'y+1/4, -x+1/2, z-1/4 '
	 36 'y+1/4, z-1/4, -x+1/2 '
	 37 'y+1/2, -x+1/4, -z-1/4 '
	 38 'y+1/2, -z-1/4, -x+1/4 '
	 39 'y-1/4, -z+1/2, x+1/4 '
	 40 'y-1/4, x+1/4, -z+1/2 '
	 41 'x, z, y '
	 42 '-x, -y, -z '
	 43 'x+1/4, -z+1/2, y-1/4 '
	 44 'x+1/4, y-1/4, -z+1/2 '
	 45 'x+1/2, -y-1/4, -z+1/4 '
	 46 'x+1/2, -z+1/4, -y-1/4 '
	 47 'x-1/4, -y+1/2, z+1/4 '
	 48 'x-1/4, z+1/4, -y+1/2 '
	 49 'x+1/2, y+1/2, z '
	 50 '-x+1/2, -z+1/2, -y '
	 51 '-x-1/4, -z+1/4, y+1/2 '
	 52 '-x-1/4, y, -z-1/4 '
	 53 '-x, z+1/4, y+1/4 '
	 54 '-x, y-1/4, z-1/4 '
	 55 '-x+1/4, -y-1/4, z+1/2 '
	 56 '-x+1/4, z, -y+1/4 '
	 57 '-y+1/2, -x+1/2, -z '
	 58 '-y+1/2, -z+1/2, -x '
	 59 '-y-1/4, -x+1/4, z+1/2 '
	 60 '-y-1/4, z, -x-1/4 '
	 61 '-y, z-1/4, x-1/4 '
	 62 '-y, x+1/4, z+1/4 '
	 63 '-y+1/4, -z-1/4, x+1/2 '
	 64 '-y+1/4, x, -z+1/4 '
	 65 '-z+1/2, -x+1/2, -y '
	 66 '-z+1/2, -y+1/2, -x '
	 67 '-z-1/4, -y+1/4, x+1/2 '
	 68 '-z-1/4, x, -y-1/4 '
	 69 '-z, y+1/4, x+1/4 '
	 70 '-z, x-1/4, y-1/4 '
	 71 '-z+1/4, -x-1/4, y+1/2 '
	 72 '-z+1/4, y, -x+1/4 '
	 73 'z+1/2, y+1/2, x '
	 74 'z+1/2, x+1/2, y '
	 75 'z-1/4, -y, x-1/4 '
	 76 'z-1/4, x+1/4, -y+1/2 '
	 77 'z, -x+1/4, -y+1/4 '
	 78 'z, -y-1/4, -x-1/4 '
	 79 'z+1/4, -x, y+1/4 '
	 80 'z+1/4, y-1/4, -x+1/2 '
	 81 'y+1/2, z+1/2, x '
	 82 'y+1/2, x+1/2, z '
	 83 'y-1/4, -x, z-1/4 '
	 84 'y-1/4, z+1/4, -x+1/2 '
	 85 'y, -x-1/4, -z-1/4 '
	 86 'y, -z+1/4, -x+1/4 '
	 87 'y+1/4, -z, x+1/4 '
	 88 'y+1/4, x-1/4, -z+1/2 '
	 89 'x+1/2, z+1/2, y '
	 90 '-x+1/2, -y+1/2, -z '
	 91 'x-1/4, -z, y-1/4 '
	 92 'x-1/4, y+1/4, -z+1/2 '
	 93 'x, -y+1/4, -z+1/4 '
	 94 'x, -z-1/4, -y-1/4 '
	 95 'x+1/4, -y, z+1/4 '
	 96 'x+1/4, z-1/4, -y+1/2 '
	 97 'x+1/2, y, z+1/2 '
	 98 '-x+1/2, -z, -y+1/2 '
	 99 '-x-1/4, -z-1/4, y '
	100 '-x-1/4, y+1/2, -z+1/4 '
	101 '-x, z-1/4, y-1/4 '
	102 '-x, y+1/4, z+1/4 '
	103 '-x+1/4, -y+1/4, z '
	104 '-x+1/4, z+1/2, -y-1/4 '
	105 '-y+1/2, -x, -z+1/2 '
	106 '-y+1/2, -z, -x+1/2 '
	107 '-y-1/4, -x-1/4, z '
	108 '-y-1/4, z+1/2, -x+1/4 '
	109 '-y, z+1/4, x+1/4 '
	110 '-y, x-1/4, z-1/4 '
	111 '-y+1/4, -z+1/4, x '
	112 '-y+1/4, x+1/2, -z-1/4 '
	113 '-z+1/2, -x, -y+1/2 '
	114 '-z+1/2, -y, -x+1/2 '
	115 '-z-1/4, -y-1/4, x '
	116 '-z-1/4, x+1/2, -y+1/4 '
	117 '-z, y-1/4, x-1/4 '
	118 '-z, x+1/4, y+1/4 '
	119 '-z+1/4, -x+1/4, y '
	120 '-z+1/4, y+1/2, -x-1/4 '
	121 'z+1/2, y, x+1/2 '
	122 'z+1/2, x, y+1/2 '
	123 'z-1/4, -y+1/2, x+1/4 '
	124 'z-1/4, x-1/4, -y '
	125 'z, -x-1/4, -y-1/4 '
	126 'z, -y+1/4, -x+1/4 '
	127 'z+1/4, -x+1/2, y-1/4 '
	128 'z+1/4, y+1/4, -x '
	129 'y+1/2, z, x+1/2 '
	130 'y+1/2, x, z+1/2 '
	131 'y-1/4, -x+1/2, z+1/4 '
	132 'y-1/4, z-1/4, -x '
	133 'y, -x+1/4, -z+1/4 '
	134 'y, -z-1/4, -x-1/4 '
	135 'y+1/4, -z+1/2, x-1/4 '
	136 'y+1/4, x+1/4, -z '
	137 'x+1/2, z, y+1/2 '
	138 '-x+1/2, -y, -z+1/2 '
	139 'x-1/4, -z+1/2, y+1/4 '
	140 'x-1/4, y-1/4, -z '
	141 'x, -y-1/4, -z-1/4 '
	142 'x, -z+1/4, -y+1/4 '
	143 'x+1/4, -y+1/2, z-1/4 '
	144 'x+1/4, z+1/4, -y '
	145 'x, y+1/2, z+1/2 '
	146 '-x, -z+1/2, -y+1/2 '
	147 '-x+1/4, -z+1/4, y '
	148 '-x+1/4, y, -z+1/4 '
	149 '-x+1/2, z+1/4, y-1/4 '
	150 '-x+1/2, y-1/4, z+1/4 '
	151 '-x-1/4, -y-1/4, z '
	152 '-x-1/4, z, -y-1/4 '
	153 '-y, -x+1/2, -z+1/2 '
	154 '-y, -z+1/2, -x+1/2 '
	155 '-y+1/4, -x+1/4, z '
	156 '-y+1/4, z, -x+1/4 '
	157 '-y+1/2, z-1/4, x+1/4 '
	158 '-y+1/2, x+1/4, z-1/4 '
	159 '-y-1/4, -z-1/4, x '
	160 '-y-1/4, x, -z-1/4 '
	161 '-z, -x+1/2, -y+1/2 '
	162 '-z, -y+1/2, -x+1/2 '
	163 '-z+1/4, -y+1/4, x '
	164 '-z+1/4, x, -y+1/4 '
	165 '-z+1/2, y+1/4, x-1/4 '
	166 '-z+1/2, x-1/4, y+1/4 '
	167 '-z-1/4, -x-1/4, y '
	168 '-z-1/4, y, -x-1/4 '
	169 'z, y+1/2, x+1/2 '
	170 'z, x+1/2, y+1/2 '
	171 'z+1/4, -y, x+1/4 '
	172 'z+1/4, x+1/4, -y '
	173 'z+1/2, -x+1/4, -y-1/4 '
	174 'z+1/2, -y-1/4, -x+1/4 '
	175 'z-1/4, -x, y-1/4 '
	176 'z-1/4, y-1/4, -x '
	177 'y, z+1/2, x+1/2 '
	178 'y, x+1/2, z+1/2 '
	179 'y+1/4, -x, z+1/4 '
	180 'y+1/4, z+1/4, -x '
	181 'y+1/2, -x-1/4, -z+1/4 '
	182 'y+1/2, -z+1/4, -x-1/4 '
	183 'y-1/4, -z, x-1/4 '
	184 'y-1/4, x-1/4, -z '
	185 'x, z+1/2, y+1/2 '
	186 '-x, -y+1/2, -z+1/2 '
	187 'x+1/4, -z, y+1/4 '
	188 'x+1/4, y+1/4, -z '
	189 'x+1/2, -y+1/4, -z-1/4 '
	190 'x+1/2, -z-1/4, -y+1/4 '
	191 'x-1/4, -y, z-1/4 '
	192 'x-1/4, z-1/4, -y '
loop_
	_atom_site_label
	_atom_site_type_symbol
	_atom_site_site_symmetry_multiplicity
	_atom_site_fract_x
	_atom_site_fract_y
	_atom_site_fract_z
	_atom_site_occupancy
	_atom_site_B_iso_or_equiv
As1 As+3  32 0.2701(3) 0.2701(3) 0.2701(3) 1 0.55(8)
O1 O-2  48 0.375 0.375 0.1956(5) 1 0.55(8)
loop_
	_geom_bond_atom_site_label_1
	_geom_bond_atom_site_label_2
	_geom_bond_distance
	_geom_bond_site_symmetry_1
	_geom_bond_site_symmetry_2
	As1       O1        1.805(3) 1_555   1_555
loop_
	_geom_angle_atom_site_label_1
	_geom_angle_atom_site_label_2
	_geom_angle_atom_site_label_3
	_geom_angle
	_geom_angle_site_symmetry_1
	_geom_angle_site_symmetry_2
	_geom_angle_site_symmetry_3
	O1        As1       O1         99.7(3) 33_555 1_555   1_555
	As1       O1        As1        126.7(4) 99_665 1_555   1_555
#######	End powder crystal structure	#######


#######	Begin powder crystal structure	#######
data_Cu
_pd_block_id	Cu
_pd_block_diffractogram_id	PRL120846-120848_tt35_tof.xye
_pd_phase_name
;Cu
;
_cell_length_a    3.6020(2)
_cell_length_b    3.6020(2)
_cell_length_c    3.6020(2)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume 46.734(9)
_cell_measurement_temperature	295(1)
_diffrn_ambient_temperature	295(1)
_cell_measurement_pressure	8.1E5(2)
_diffrn_ambient_pressure	8.1E5(2)
_exptl_crystal_density_diffrn	9.0315(17)
_space_group_crystal_system            cubic        
_space_group_name_H-M_alt
;Fm-3m
;
loop_
	_space_group_symop_id
	_space_group_symop_operation_xyz
	  1 'x, y, z '
	  2 '-x, -y, z '
	  3 '-x, -z, -y '
	  4 '-x, -z, y '
	  5 '-x, z, -y '
	  6 '-x, z, y '
	  7 '-x, y, -z '
	  8 '-x, y, z '
	  9 '-y, -x, -z '
	 10 '-y, -x, z '
	 11 '-y, -z, -x '
	 12 '-y, -z, x '
	 13 '-y, z, -x '
	 14 '-y, z, x '
	 15 '-y, x, -z '
	 16 '-y, x, z '
	 17 '-z, -x, -y '
	 18 '-z, -x, y '
	 19 '-z, -y, -x '
	 20 '-z, -y, x '
	 21 '-z, y, -x '
	 22 '-z, y, x '
	 23 '-z, x, -y '
	 24 '-z, x, y '
	 25 'z, -x, -y '
	 26 'z, -x, y '
	 27 'z, -y, -x '
	 28 'z, -y, x '
	 29 'z, y, -x '
	 30 'z, y, x '
	 31 'z, x, -y '
	 32 'z, x, y '
	 33 'y, -x, -z '
	 34 'y, -x, z '
	 35 'y, -z, -x '
	 36 'y, -z, x '
	 37 'y, z, -x '
	 38 'y, z, x '
	 39 'y, x, -z '
	 40 'y, x, z '
	 41 'x, -y, -z '
	 42 'x, -y, z '
	 43 'x, -z, -y '
	 44 'x, -z, y '
	 45 'x, z, -y '
	 46 'x, z, y '
	 47 'x, y, -z '
	 48 '-x, -y, -z '
	 49 'x+1/2, y+1/2, z '
	 50 '-x+1/2, -y+1/2, z '
	 51 '-x+1/2, -z+1/2, -y '
	 52 '-x+1/2, -z+1/2, y '
	 53 '-x+1/2, z+1/2, -y '
	 54 '-x+1/2, z+1/2, y '
	 55 '-x+1/2, y+1/2, -z '
	 56 '-x+1/2, y+1/2, z '
	 57 '-y+1/2, -x+1/2, -z '
	 58 '-y+1/2, -x+1/2, z '
	 59 '-y+1/2, -z+1/2, -x '
	 60 '-y+1/2, -z+1/2, x '
	 61 '-y+1/2, z+1/2, -x '
	 62 '-y+1/2, z+1/2, x '
	 63 '-y+1/2, x+1/2, -z '
	 64 '-y+1/2, x+1/2, z '
	 65 '-z+1/2, -x+1/2, -y '
	 66 '-z+1/2, -x+1/2, y '
	 67 '-z+1/2, -y+1/2, -x '
	 68 '-z+1/2, -y+1/2, x '
	 69 '-z+1/2, y+1/2, -x '
	 70 '-z+1/2, y+1/2, x '
	 71 '-z+1/2, x+1/2, -y '
	 72 '-z+1/2, x+1/2, y '
	 73 'z+1/2, -x+1/2, -y '
	 74 'z+1/2, -x+1/2, y '
	 75 'z+1/2, -y+1/2, -x '
	 76 'z+1/2, -y+1/2, x '
	 77 'z+1/2, y+1/2, -x '
	 78 'z+1/2, y+1/2, x '
	 79 'z+1/2, x+1/2, -y '
	 80 'z+1/2, x+1/2, y '
	 81 'y+1/2, -x+1/2, -z '
	 82 'y+1/2, -x+1/2, z '
	 83 'y+1/2, -z+1/2, -x '
	 84 'y+1/2, -z+1/2, x '
	 85 'y+1/2, z+1/2, -x '
	 86 'y+1/2, z+1/2, x '
	 87 'y+1/2, x+1/2, -z '
	 88 'y+1/2, x+1/2, z '
	 89 'x+1/2, -y+1/2, -z '
	 90 'x+1/2, -y+1/2, z '
	 91 'x+1/2, -z+1/2, -y '
	 92 'x+1/2, -z+1/2, y '
	 93 'x+1/2, z+1/2, -y '
	 94 'x+1/2, z+1/2, y '
	 95 'x+1/2, y+1/2, -z '
	 96 '-x+1/2, -y+1/2, -z '
	 97 'x+1/2, y, z+1/2 '
	 98 '-x+1/2, -y, z+1/2 '
	 99 '-x+1/2, -z, -y+1/2 '
	100 '-x+1/2, -z, y+1/2 '
	101 '-x+1/2, z, -y+1/2 '
	102 '-x+1/2, z, y+1/2 '
	103 '-x+1/2, y, -z+1/2 '
	104 '-x+1/2, y, z+1/2 '
	105 '-y+1/2, -x, -z+1/2 '
	106 '-y+1/2, -x, z+1/2 '
	107 '-y+1/2, -z, -x+1/2 '
	108 '-y+1/2, -z, x+1/2 '
	109 '-y+1/2, z, -x+1/2 '
	110 '-y+1/2, z, x+1/2 '
	111 '-y+1/2, x, -z+1/2 '
	112 '-y+1/2, x, z+1/2 '
	113 '-z+1/2, -x, -y+1/2 '
	114 '-z+1/2, -x, y+1/2 '
	115 '-z+1/2, -y, -x+1/2 '
	116 '-z+1/2, -y, x+1/2 '
	117 '-z+1/2, y, -x+1/2 '
	118 '-z+1/2, y, x+1/2 '
	119 '-z+1/2, x, -y+1/2 '
	120 '-z+1/2, x, y+1/2 '
	121 'z+1/2, -x, -y+1/2 '
	122 'z+1/2, -x, y+1/2 '
	123 'z+1/2, -y, -x+1/2 '
	124 'z+1/2, -y, x+1/2 '
	125 'z+1/2, y, -x+1/2 '
	126 'z+1/2, y, x+1/2 '
	127 'z+1/2, x, -y+1/2 '
	128 'z+1/2, x, y+1/2 '
	129 'y+1/2, -x, -z+1/2 '
	130 'y+1/2, -x, z+1/2 '
	131 'y+1/2, -z, -x+1/2 '
	132 'y+1/2, -z, x+1/2 '
	133 'y+1/2, z, -x+1/2 '
	134 'y+1/2, z, x+1/2 '
	135 'y+1/2, x, -z+1/2 '
	136 'y+1/2, x, z+1/2 '
	137 'x+1/2, -y, -z+1/2 '
	138 'x+1/2, -y, z+1/2 '
	139 'x+1/2, -z, -y+1/2 '
	140 'x+1/2, -z, y+1/2 '
	141 'x+1/2, z, -y+1/2 '
	142 'x+1/2, z, y+1/2 '
	143 'x+1/2, y, -z+1/2 '
	144 '-x+1/2, -y, -z+1/2 '
	145 'x, y+1/2, z+1/2 '
	146 '-x, -y+1/2, z+1/2 '
	147 '-x, -z+1/2, -y+1/2 '
	148 '-x, -z+1/2, y+1/2 '
	149 '-x, z+1/2, -y+1/2 '
	150 '-x, z+1/2, y+1/2 '
	151 '-x, y+1/2, -z+1/2 '
	152 '-x, y+1/2, z+1/2 '
	153 '-y, -x+1/2, -z+1/2 '
	154 '-y, -x+1/2, z+1/2 '
	155 '-y, -z+1/2, -x+1/2 '
	156 '-y, -z+1/2, x+1/2 '
	157 '-y, z+1/2, -x+1/2 '
	158 '-y, z+1/2, x+1/2 '
	159 '-y, x+1/2, -z+1/2 '
	160 '-y, x+1/2, z+1/2 '
	161 '-z, -x+1/2, -y+1/2 '
	162 '-z, -x+1/2, y+1/2 '
	163 '-z, -y+1/2, -x+1/2 '
	164 '-z, -y+1/2, x+1/2 '
	165 '-z, y+1/2, -x+1/2 '
	166 '-z, y+1/2, x+1/2 '
	167 '-z, x+1/2, -y+1/2 '
	168 '-z, x+1/2, y+1/2 '
	169 'z, -x+1/2, -y+1/2 '
	170 'z, -x+1/2, y+1/2 '
	171 'z, -y+1/2, -x+1/2 '
	172 'z, -y+1/2, x+1/2 '
	173 'z, y+1/2, -x+1/2 '
	174 'z, y+1/2, x+1/2 '
	175 'z, x+1/2, -y+1/2 '
	176 'z, x+1/2, y+1/2 '
	177 'y, -x+1/2, -z+1/2 '
	178 'y, -x+1/2, z+1/2 '
	179 'y, -z+1/2, -x+1/2 '
	180 'y, -z+1/2, x+1/2 '
	181 'y, z+1/2, -x+1/2 '
	182 'y, z+1/2, x+1/2 '
	183 'y, x+1/2, -z+1/2 '
	184 'y, x+1/2, z+1/2 '
	185 'x, -y+1/2, -z+1/2 '
	186 'x, -y+1/2, z+1/2 '
	187 'x, -z+1/2, -y+1/2 '
	188 'x, -z+1/2, y+1/2 '
	189 'x, z+1/2, -y+1/2 '
	190 'x, z+1/2, y+1/2 '
	191 'x, y+1/2, -z+1/2 '
	192 '-x, -y+1/2, -z+1/2 '
loop_
	_atom_site_label
	_atom_site_type_symbol
	_atom_site_site_symmetry_multiplicity
	_atom_site_fract_x
	_atom_site_fract_y
	_atom_site_fract_z
	_atom_site_occupancy
	_atom_site_B_iso_or_equiv
Cu1 Cu   4 0 0 0 1 0.06(3)
#######	End powder crystal structure	#######


#######	Begin powder crystal structure	#######
data_CuBe-bcc1
_pd_block_id	CuBe-bcc1
_pd_block_diffractogram_id	PRL120846-120848_tt35_tof.xye
_pd_phase_name
;CuBe-bcc1
;
_cell_length_a    2.6892(17)
_cell_length_b    2.6892(17)
_cell_length_c    2.6892(17)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume 19.45(4)
_cell_measurement_temperature	295(1)
_diffrn_ambient_temperature	295(1)
_cell_measurement_pressure	8.1E5(2)
_diffrn_ambient_pressure	8.1E5(2)
_exptl_crystal_density_diffrn	10.85(2)
_space_group_crystal_system            cubic        
_space_group_name_H-M_alt
;Im-3m
;
loop_
	_space_group_symop_id
	_space_group_symop_operation_xyz
	  1 'x, y, z '
	  2 '-x, -y, z '
	  3 '-x, -z, -y '
	  4 '-x, -z, y '
	  5 '-x, z, -y '
	  6 '-x, z, y '
	  7 '-x, y, -z '
	  8 '-x, y, z '
	  9 '-y, -x, -z '
	 10 '-y, -x, z '
	 11 '-y, -z, -x '
	 12 '-y, -z, x '
	 13 '-y, z, -x '
	 14 '-y, z, x '
	 15 '-y, x, -z '
	 16 '-y, x, z '
	 17 '-z, -x, -y '
	 18 '-z, -x, y '
	 19 '-z, -y, -x '
	 20 '-z, -y, x '
	 21 '-z, y, -x '
	 22 '-z, y, x '
	 23 '-z, x, -y '
	 24 '-z, x, y '
	 25 'z, -x, -y '
	 26 'z, -x, y '
	 27 'z, -y, -x '
	 28 'z, -y, x '
	 29 'z, y, -x '
	 30 'z, y, x '
	 31 'z, x, -y '
	 32 'z, x, y '
	 33 'y, -x, -z '
	 34 'y, -x, z '
	 35 'y, -z, -x '
	 36 'y, -z, x '
	 37 'y, z, -x '
	 38 'y, z, x '
	 39 'y, x, -z '
	 40 'y, x, z '
	 41 'x, -y, -z '
	 42 'x, -y, z '
	 43 'x, -z, -y '
	 44 'x, -z, y '
	 45 'x, z, -y '
	 46 'x, z, y '
	 47 'x, y, -z '
	 48 '-x, -y, -z '
	 49 'x+1/2, y+1/2, z+1/2 '
	 50 '-x+1/2, -y+1/2, z+1/2 '
	 51 '-x+1/2, -z+1/2, -y+1/2 '
	 52 '-x+1/2, -z+1/2, y+1/2 '
	 53 '-x+1/2, z+1/2, -y+1/2 '
	 54 '-x+1/2, z+1/2, y+1/2 '
	 55 '-x+1/2, y+1/2, -z+1/2 '
	 56 '-x+1/2, y+1/2, z+1/2 '
	 57 '-y+1/2, -x+1/2, -z+1/2 '
	 58 '-y+1/2, -x+1/2, z+1/2 '
	 59 '-y+1/2, -z+1/2, -x+1/2 '
	 60 '-y+1/2, -z+1/2, x+1/2 '
	 61 '-y+1/2, z+1/2, -x+1/2 '
	 62 '-y+1/2, z+1/2, x+1/2 '
	 63 '-y+1/2, x+1/2, -z+1/2 '
	 64 '-y+1/2, x+1/2, z+1/2 '
	 65 '-z+1/2, -x+1/2, -y+1/2 '
	 66 '-z+1/2, -x+1/2, y+1/2 '
	 67 '-z+1/2, -y+1/2, -x+1/2 '
	 68 '-z+1/2, -y+1/2, x+1/2 '
	 69 '-z+1/2, y+1/2, -x+1/2 '
	 70 '-z+1/2, y+1/2, x+1/2 '
	 71 '-z+1/2, x+1/2, -y+1/2 '
	 72 '-z+1/2, x+1/2, y+1/2 '
	 73 'z+1/2, -x+1/2, -y+1/2 '
	 74 'z+1/2, -x+1/2, y+1/2 '
	 75 'z+1/2, -y+1/2, -x+1/2 '
	 76 'z+1/2, -y+1/2, x+1/2 '
	 77 'z+1/2, y+1/2, -x+1/2 '
	 78 'z+1/2, y+1/2, x+1/2 '
	 79 'z+1/2, x+1/2, -y+1/2 '
	 80 'z+1/2, x+1/2, y+1/2 '
	 81 'y+1/2, -x+1/2, -z+1/2 '
	 82 'y+1/2, -x+1/2, z+1/2 '
	 83 'y+1/2, -z+1/2, -x+1/2 '
	 84 'y+1/2, -z+1/2, x+1/2 '
	 85 'y+1/2, z+1/2, -x+1/2 '
	 86 'y+1/2, z+1/2, x+1/2 '
	 87 'y+1/2, x+1/2, -z+1/2 '
	 88 'y+1/2, x+1/2, z+1/2 '
	 89 'x+1/2, -y+1/2, -z+1/2 '
	 90 'x+1/2, -y+1/2, z+1/2 '
	 91 'x+1/2, -z+1/2, -y+1/2 '
	 92 'x+1/2, -z+1/2, y+1/2 '
	 93 'x+1/2, z+1/2, -y+1/2 '
	 94 'x+1/2, z+1/2, y+1/2 '
	 95 'x+1/2, y+1/2, -z+1/2 '
	 96 '-x+1/2, -y+1/2, -z+1/2 '
loop_
	_atom_site_label
	_atom_site_type_symbol
	_atom_site_site_symmetry_multiplicity
	_atom_site_fract_x
	_atom_site_fract_y
	_atom_site_fract_z
	_atom_site_occupancy
	_atom_site_B_iso_or_equiv
Cu1 Cu   2 0 0 0 1 0.5
#######	End powder crystal structure	#######


#######	Begin powder crystal structure	#######
data_CuBe-bcc2
_pd_block_id	CuBe-bcc2
_pd_block_diffractogram_id	PRL120846-120848_tt35_tof.xye
_pd_phase_name
;CuBe-bcc2
;
_cell_length_a    2.6444(8)
_cell_length_b    2.6444(8)
_cell_length_c    2.6444(8)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume 18.492(17)
_cell_measurement_temperature	295(1)
_diffrn_ambient_temperature	295(1)
_cell_measurement_pressure	8.1E5(2)
_diffrn_ambient_pressure	8.1E5(2)
_exptl_crystal_density_diffrn	11.412(10)
_space_group_crystal_system            cubic        
_space_group_name_H-M_alt
;Im-3m
;
loop_
	_space_group_symop_id
	_space_group_symop_operation_xyz
	  1 'x, y, z '
	  2 '-x, -y, z '
	  3 '-x, -z, -y '
	  4 '-x, -z, y '
	  5 '-x, z, -y '
	  6 '-x, z, y '
	  7 '-x, y, -z '
	  8 '-x, y, z '
	  9 '-y, -x, -z '
	 10 '-y, -x, z '
	 11 '-y, -z, -x '
	 12 '-y, -z, x '
	 13 '-y, z, -x '
	 14 '-y, z, x '
	 15 '-y, x, -z '
	 16 '-y, x, z '
	 17 '-z, -x, -y '
	 18 '-z, -x, y '
	 19 '-z, -y, -x '
	 20 '-z, -y, x '
	 21 '-z, y, -x '
	 22 '-z, y, x '
	 23 '-z, x, -y '
	 24 '-z, x, y '
	 25 'z, -x, -y '
	 26 'z, -x, y '
	 27 'z, -y, -x '
	 28 'z, -y, x '
	 29 'z, y, -x '
	 30 'z, y, x '
	 31 'z, x, -y '
	 32 'z, x, y '
	 33 'y, -x, -z '
	 34 'y, -x, z '
	 35 'y, -z, -x '
	 36 'y, -z, x '
	 37 'y, z, -x '
	 38 'y, z, x '
	 39 'y, x, -z '
	 40 'y, x, z '
	 41 'x, -y, -z '
	 42 'x, -y, z '
	 43 'x, -z, -y '
	 44 'x, -z, y '
	 45 'x, z, -y '
	 46 'x, z, y '
	 47 'x, y, -z '
	 48 '-x, -y, -z '
	 49 'x+1/2, y+1/2, z+1/2 '
	 50 '-x+1/2, -y+1/2, z+1/2 '
	 51 '-x+1/2, -z+1/2, -y+1/2 '
	 52 '-x+1/2, -z+1/2, y+1/2 '
	 53 '-x+1/2, z+1/2, -y+1/2 '
	 54 '-x+1/2, z+1/2, y+1/2 '
	 55 '-x+1/2, y+1/2, -z+1/2 '
	 56 '-x+1/2, y+1/2, z+1/2 '
	 57 '-y+1/2, -x+1/2, -z+1/2 '
	 58 '-y+1/2, -x+1/2, z+1/2 '
	 59 '-y+1/2, -z+1/2, -x+1/2 '
	 60 '-y+1/2, -z+1/2, x+1/2 '
	 61 '-y+1/2, z+1/2, -x+1/2 '
	 62 '-y+1/2, z+1/2, x+1/2 '
	 63 '-y+1/2, x+1/2, -z+1/2 '
	 64 '-y+1/2, x+1/2, z+1/2 '
	 65 '-z+1/2, -x+1/2, -y+1/2 '
	 66 '-z+1/2, -x+1/2, y+1/2 '
	 67 '-z+1/2, -y+1/2, -x+1/2 '
	 68 '-z+1/2, -y+1/2, x+1/2 '
	 69 '-z+1/2, y+1/2, -x+1/2 '
	 70 '-z+1/2, y+1/2, x+1/2 '
	 71 '-z+1/2, x+1/2, -y+1/2 '
	 72 '-z+1/2, x+1/2, y+1/2 '
	 73 'z+1/2, -x+1/2, -y+1/2 '
	 74 'z+1/2, -x+1/2, y+1/2 '
	 75 'z+1/2, -y+1/2, -x+1/2 '
	 76 'z+1/2, -y+1/2, x+1/2 '
	 77 'z+1/2, y+1/2, -x+1/2 '
	 78 'z+1/2, y+1/2, x+1/2 '
	 79 'z+1/2, x+1/2, -y+1/2 '
	 80 'z+1/2, x+1/2, y+1/2 '
	 81 'y+1/2, -x+1/2, -z+1/2 '
	 82 'y+1/2, -x+1/2, z+1/2 '
	 83 'y+1/2, -z+1/2, -x+1/2 '
	 84 'y+1/2, -z+1/2, x+1/2 '
	 85 'y+1/2, z+1/2, -x+1/2 '
	 86 'y+1/2, z+1/2, x+1/2 '
	 87 'y+1/2, x+1/2, -z+1/2 '
	 88 'y+1/2, x+1/2, z+1/2 '
	 89 'x+1/2, -y+1/2, -z+1/2 '
	 90 'x+1/2, -y+1/2, z+1/2 '
	 91 'x+1/2, -z+1/2, -y+1/2 '
	 92 'x+1/2, -z+1/2, y+1/2 '
	 93 'x+1/2, z+1/2, -y+1/2 '
	 94 'x+1/2, z+1/2, y+1/2 '
	 95 'x+1/2, y+1/2, -z+1/2 '
	 96 '-x+1/2, -y+1/2, -z+1/2 '
loop_
	_atom_site_label
	_atom_site_type_symbol
	_atom_site_site_symmetry_multiplicity
	_atom_site_fract_x
	_atom_site_fract_y
	_atom_site_fract_z
	_atom_site_occupancy
	_atom_site_B_iso_or_equiv
Cu1 Cu   2 0 0 0 1 0.5
#######	End powder crystal structure	#######


#######	Begin powder crystal structure	#######
data_Pb
_pd_block_id	Pb
_pd_block_diffractogram_id	PRL120846-120848_tt35_tof.xye
_pd_phase_name
;Pb
;
_cell_length_a    4.9209(7)
_cell_length_b    4.9209(7)
_cell_length_c    4.9209(7)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume 119.16(5)
_cell_measurement_temperature	295(1)
_diffrn_ambient_temperature	295(1)
_cell_measurement_pressure	8.1E5(2)
_diffrn_ambient_pressure	8.1E5(2)
_exptl_crystal_density_diffrn	11.549(5)
_space_group_crystal_system            cubic        
_space_group_name_H-M_alt
;Fm-3m
;
loop_
	_space_group_symop_id
	_space_group_symop_operation_xyz
	  1 'x, y, z '
	  2 '-x, -y, z '
	  3 '-x, -z, -y '
	  4 '-x, -z, y '
	  5 '-x, z, -y '
	  6 '-x, z, y '
	  7 '-x, y, -z '
	  8 '-x, y, z '
	  9 '-y, -x, -z '
	 10 '-y, -x, z '
	 11 '-y, -z, -x '
	 12 '-y, -z, x '
	 13 '-y, z, -x '
	 14 '-y, z, x '
	 15 '-y, x, -z '
	 16 '-y, x, z '
	 17 '-z, -x, -y '
	 18 '-z, -x, y '
	 19 '-z, -y, -x '
	 20 '-z, -y, x '
	 21 '-z, y, -x '
	 22 '-z, y, x '
	 23 '-z, x, -y '
	 24 '-z, x, y '
	 25 'z, -x, -y '
	 26 'z, -x, y '
	 27 'z, -y, -x '
	 28 'z, -y, x '
	 29 'z, y, -x '
	 30 'z, y, x '
	 31 'z, x, -y '
	 32 'z, x, y '
	 33 'y, -x, -z '
	 34 'y, -x, z '
	 35 'y, -z, -x '
	 36 'y, -z, x '
	 37 'y, z, -x '
	 38 'y, z, x '
	 39 'y, x, -z '
	 40 'y, x, z '
	 41 'x, -y, -z '
	 42 'x, -y, z '
	 43 'x, -z, -y '
	 44 'x, -z, y '
	 45 'x, z, -y '
	 46 'x, z, y '
	 47 'x, y, -z '
	 48 '-x, -y, -z '
	 49 'x+1/2, y+1/2, z '
	 50 '-x+1/2, -y+1/2, z '
	 51 '-x+1/2, -z+1/2, -y '
	 52 '-x+1/2, -z+1/2, y '
	 53 '-x+1/2, z+1/2, -y '
	 54 '-x+1/2, z+1/2, y '
	 55 '-x+1/2, y+1/2, -z '
	 56 '-x+1/2, y+1/2, z '
	 57 '-y+1/2, -x+1/2, -z '
	 58 '-y+1/2, -x+1/2, z '
	 59 '-y+1/2, -z+1/2, -x '
	 60 '-y+1/2, -z+1/2, x '
	 61 '-y+1/2, z+1/2, -x '
	 62 '-y+1/2, z+1/2, x '
	 63 '-y+1/2, x+1/2, -z '
	 64 '-y+1/2, x+1/2, z '
	 65 '-z+1/2, -x+1/2, -y '
	 66 '-z+1/2, -x+1/2, y '
	 67 '-z+1/2, -y+1/2, -x '
	 68 '-z+1/2, -y+1/2, x '
	 69 '-z+1/2, y+1/2, -x '
	 70 '-z+1/2, y+1/2, x '
	 71 '-z+1/2, x+1/2, -y '
	 72 '-z+1/2, x+1/2, y '
	 73 'z+1/2, -x+1/2, -y '
	 74 'z+1/2, -x+1/2, y '
	 75 'z+1/2, -y+1/2, -x '
	 76 'z+1/2, -y+1/2, x '
	 77 'z+1/2, y+1/2, -x '
	 78 'z+1/2, y+1/2, x '
	 79 'z+1/2, x+1/2, -y '
	 80 'z+1/2, x+1/2, y '
	 81 'y+1/2, -x+1/2, -z '
	 82 'y+1/2, -x+1/2, z '
	 83 'y+1/2, -z+1/2, -x '
	 84 'y+1/2, -z+1/2, x '
	 85 'y+1/2, z+1/2, -x '
	 86 'y+1/2, z+1/2, x '
	 87 'y+1/2, x+1/2, -z '
	 88 'y+1/2, x+1/2, z '
	 89 'x+1/2, -y+1/2, -z '
	 90 'x+1/2, -y+1/2, z '
	 91 'x+1/2, -z+1/2, -y '
	 92 'x+1/2, -z+1/2, y '
	 93 'x+1/2, z+1/2, -y '
	 94 'x+1/2, z+1/2, y '
	 95 'x+1/2, y+1/2, -z '
	 96 '-x+1/2, -y+1/2, -z '
	 97 'x+1/2, y, z+1/2 '
	 98 '-x+1/2, -y, z+1/2 '
	 99 '-x+1/2, -z, -y+1/2 '
	100 '-x+1/2, -z, y+1/2 '
	101 '-x+1/2, z, -y+1/2 '
	102 '-x+1/2, z, y+1/2 '
	103 '-x+1/2, y, -z+1/2 '
	104 '-x+1/2, y, z+1/2 '
	105 '-y+1/2, -x, -z+1/2 '
	106 '-y+1/2, -x, z+1/2 '
	107 '-y+1/2, -z, -x+1/2 '
	108 '-y+1/2, -z, x+1/2 '
	109 '-y+1/2, z, -x+1/2 '
	110 '-y+1/2, z, x+1/2 '
	111 '-y+1/2, x, -z+1/2 '
	112 '-y+1/2, x, z+1/2 '
	113 '-z+1/2, -x, -y+1/2 '
	114 '-z+1/2, -x, y+1/2 '
	115 '-z+1/2, -y, -x+1/2 '
	116 '-z+1/2, -y, x+1/2 '
	117 '-z+1/2, y, -x+1/2 '
	118 '-z+1/2, y, x+1/2 '
	119 '-z+1/2, x, -y+1/2 '
	120 '-z+1/2, x, y+1/2 '
	121 'z+1/2, -x, -y+1/2 '
	122 'z+1/2, -x, y+1/2 '
	123 'z+1/2, -y, -x+1/2 '
	124 'z+1/2, -y, x+1/2 '
	125 'z+1/2, y, -x+1/2 '
	126 'z+1/2, y, x+1/2 '
	127 'z+1/2, x, -y+1/2 '
	128 'z+1/2, x, y+1/2 '
	129 'y+1/2, -x, -z+1/2 '
	130 'y+1/2, -x, z+1/2 '
	131 'y+1/2, -z, -x+1/2 '
	132 'y+1/2, -z, x+1/2 '
	133 'y+1/2, z, -x+1/2 '
	134 'y+1/2, z, x+1/2 '
	135 'y+1/2, x, -z+1/2 '
	136 'y+1/2, x, z+1/2 '
	137 'x+1/2, -y, -z+1/2 '
	138 'x+1/2, -y, z+1/2 '
	139 'x+1/2, -z, -y+1/2 '
	140 'x+1/2, -z, y+1/2 '
	141 'x+1/2, z, -y+1/2 '
	142 'x+1/2, z, y+1/2 '
	143 'x+1/2, y, -z+1/2 '
	144 '-x+1/2, -y, -z+1/2 '
	145 'x, y+1/2, z+1/2 '
	146 '-x, -y+1/2, z+1/2 '
	147 '-x, -z+1/2, -y+1/2 '
	148 '-x, -z+1/2, y+1/2 '
	149 '-x, z+1/2, -y+1/2 '
	150 '-x, z+1/2, y+1/2 '
	151 '-x, y+1/2, -z+1/2 '
	152 '-x, y+1/2, z+1/2 '
	153 '-y, -x+1/2, -z+1/2 '
	154 '-y, -x+1/2, z+1/2 '
	155 '-y, -z+1/2, -x+1/2 '
	156 '-y, -z+1/2, x+1/2 '
	157 '-y, z+1/2, -x+1/2 '
	158 '-y, z+1/2, x+1/2 '
	159 '-y, x+1/2, -z+1/2 '
	160 '-y, x+1/2, z+1/2 '
	161 '-z, -x+1/2, -y+1/2 '
	162 '-z, -x+1/2, y+1/2 '
	163 '-z, -y+1/2, -x+1/2 '
	164 '-z, -y+1/2, x+1/2 '
	165 '-z, y+1/2, -x+1/2 '
	166 '-z, y+1/2, x+1/2 '
	167 '-z, x+1/2, -y+1/2 '
	168 '-z, x+1/2, y+1/2 '
	169 'z, -x+1/2, -y+1/2 '
	170 'z, -x+1/2, y+1/2 '
	171 'z, -y+1/2, -x+1/2 '
	172 'z, -y+1/2, x+1/2 '
	173 'z, y+1/2, -x+1/2 '
	174 'z, y+1/2, x+1/2 '
	175 'z, x+1/2, -y+1/2 '
	176 'z, x+1/2, y+1/2 '
	177 'y, -x+1/2, -z+1/2 '
	178 'y, -x+1/2, z+1/2 '
	179 'y, -z+1/2, -x+1/2 '
	180 'y, -z+1/2, x+1/2 '
	181 'y, z+1/2, -x+1/2 '
	182 'y, z+1/2, x+1/2 '
	183 'y, x+1/2, -z+1/2 '
	184 'y, x+1/2, z+1/2 '
	185 'x, -y+1/2, -z+1/2 '
	186 'x, -y+1/2, z+1/2 '
	187 'x, -z+1/2, -y+1/2 '
	188 'x, -z+1/2, y+1/2 '
	189 'x, z+1/2, -y+1/2 '
	190 'x, z+1/2, y+1/2 '
	191 'x, y+1/2, -z+1/2 '
	192 '-x, -y+1/2, -z+1/2 '
loop_
	_atom_site_label
	_atom_site_type_symbol
	_atom_site_site_symmetry_multiplicity
	_atom_site_fract_x
	_atom_site_fract_y
	_atom_site_fract_z
	_atom_site_occupancy
	_atom_site_B_iso_or_equiv
Pb Pb   4 0 0 0 1 1
#######	End powder crystal structure	#######


#######	Begin powder crystal structure	#######
data_Alumina
_pd_block_id	Alumina
_pd_block_diffractogram_id	PRL120846-120848_tt35_tof.xye
_pd_phase_name
;Alumina
;
_cell_length_a    4.7421(7)
_cell_length_b    4.7421(7)
_cell_length_c    12.981(4)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 120
_cell_volume 252.80(10)
_cell_measurement_temperature	295(1)
_diffrn_ambient_temperature	295(1)
_cell_measurement_pressure	8.1E5(2)
_diffrn_ambient_pressure	8.1E5(2)
_exptl_crystal_density_diffrn	4.0184(17)
_space_group_crystal_system            trigonal
_space_group_name_H-M_alt
;R-3c
;
loop_
	_space_group_symop_id
	_space_group_symop_operation_xyz
	  1 'x, y, z '
	  2 '-x, -y, -z '
	  3 '-x+y, -x, z '
	  4 '-x+y, y, z+1/2 '
	  5 '-y, -x, z+1/2 '
	  6 '-y, x-y, z '
	  7 'y, -x+y, -z '
	  8 'y, x, -z+1/2 '
	  9 'x-y, -y, -z+1/2 '
	 10 'x-y, x, -z '
	 11 '-x, -x+y, -z+1/2 '
	 12 'x, x-y, z+1/2 '
	 13 'x-1/3, y+1/3, z+1/3 '
	 14 '-x-1/3, -y+1/3, -z+1/3 '
	 15 '-x+y-1/3, -x+1/3, z+1/3 '
	 16 '-x+y-1/3, y+1/3, z-1/6 '
	 17 '-y-1/3, -x+1/3, z-1/6 '
	 18 '-y-1/3, x-y+1/3, z+1/3 '
	 19 'y-1/3, -x+y+1/3, -z+1/3 '
	 20 'y-1/3, x+1/3, -z-1/6 '
	 21 'x-y-1/3, -y+1/3, -z-1/6 '
	 22 'x-y-1/3, x+1/3, -z+1/3 '
	 23 '-x-1/3, -x+y+1/3, -z-1/6 '
	 24 'x-1/3, x-y+1/3, z-1/6 '
	 25 'x+1/3, y-1/3, z-1/3 '
	 26 '-x+1/3, -y-1/3, -z-1/3 '
	 27 '-x+y+1/3, -x-1/3, z-1/3 '
	 28 '-x+y+1/3, y-1/3, z+1/6 '
	 29 '-y+1/3, -x-1/3, z+1/6 '
	 30 '-y+1/3, x-y-1/3, z-1/3 '
	 31 'y+1/3, -x+y-1/3, -z-1/3 '
	 32 'y+1/3, x-1/3, -z+1/6 '
	 33 'x-y+1/3, -y-1/3, -z+1/6 '
	 34 'x-y+1/3, x-1/3, -z-1/3 '
	 35 '-x+1/3, -x+y-1/3, -z+1/6 '
	 36 'x+1/3, x-y-1/3, z+1/6 '
loop_
	_atom_site_label
	_atom_site_type_symbol
	_atom_site_site_symmetry_multiplicity
	_atom_site_fract_x
	_atom_site_fract_y
	_atom_site_fract_z
	_atom_site_occupancy
	_atom_site_B_iso_or_equiv
Al1 Al  12 0 0 0.3484(8) 1 1
O1 O  18 0.3098(10) 0 0.25 1 1
loop_
	_geom_bond_atom_site_label_1
	_geom_bond_atom_site_label_2
	_geom_bond_distance
	_geom_bond_site_symmetry_1
	_geom_bond_site_symmetry_2
	Al1       O1        1.864(5) 1_555  34_456
	Al1       O1        1.947(8) 1_555   6_555
loop_
	_geom_angle_atom_site_label_1
	_geom_angle_atom_site_label_2
	_geom_angle_atom_site_label_3
	_geom_angle
	_geom_angle_site_symmetry_1
	_geom_angle_site_symmetry_2
	_geom_angle_site_symmetry_3
	O1        Al1       O1         99.3(4) 26_556 1_555  34_456
	O1        Al1       O1         86.95(10)  6_555 1_555  29_565
	O1        Al1       O1         90.84(14)  6_555 1_555  34_456
	O1        Al1       O1         81.6(4)  1_555 1_555   6_555
	O1        Al1       O1         86.95(10)  1_555 1_555  26_556
#######	End powder crystal structure	#######


#######	Begin powder crystal structure	#######
data_Zirconia
_pd_block_id	Zirconia
_pd_block_diffractogram_id	PRL120846-120848_tt35_tof.xye
_pd_phase_name
;Zirconia
;
_cell_length_a    3.640(3)
_cell_length_b    3.640(3)
_cell_length_c    5.046(7)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume 66.85(14)
_cell_measurement_temperature	295(1)
_diffrn_ambient_temperature	295(1)
_cell_measurement_pressure	8.1E5(2)
_diffrn_ambient_pressure	8.1E5(2)
_exptl_crystal_density_diffrn	6.122(12)
_space_group_crystal_system            tetragonal
_space_group_name_H-M_alt
;P42/nmc
;
loop_
	_space_group_symop_id
	_space_group_symop_operation_xyz
	  1 'x, y, z '
	  2 '-x, y, z '
	  3 '-x+1/2, -y+1/2, -z+1/2 '
	  4 '-x+1/2, y+1/2, -z+1/2 '
	  5 '-y, -x, -z '
	  6 '-y, x, -z '
	  7 '-y+1/2, -x+1/2, z+1/2 '
	  8 '-y+1/2, x+1/2, z+1/2 '
	  9 'y, -x, -z '
	 10 'y, x, -z '
	 11 'y+1/2, -x+1/2, z+1/2 '
	 12 'y+1/2, x+1/2, z+1/2 '
	 13 'x, -y, z '
	 14 '-x, -y, z '
	 15 'x+1/2, -y+1/2, -z+1/2 '
	 16 'x+1/2, y+1/2, -z+1/2 '
loop_
	_atom_site_label
	_atom_site_type_symbol
	_atom_site_site_symmetry_multiplicity
	_atom_site_fract_x
	_atom_site_fract_y
	_atom_site_fract_z
	_atom_site_occupancy
	_atom_site_B_iso_or_equiv
Zr1 Zr   2 0 0 0 1 1
O1 O   4 0 0.5 0.628(5) 1 2
loop_
	_geom_bond_atom_site_label_1
	_geom_bond_atom_site_label_2
	_geom_bond_distance
	_geom_bond_site_symmetry
	_geom_bond_site_symmetry_2
	Zr1       O1        1.931(9) 1_555   3_555
	Zr1       O1        2.614(17) 1_555   1_554
loop_
	_geom_angle_atom_site_label_1
	_geom_angle_atom_site_label_2
	_geom_angle_atom_site_label_3
	_geom_angle
	_geom_angle_site_symmetry_1
	_geom_angle_site_symmetry_2
	_geom_angle_site_symmetry_3
	O1        Zr1       O1         96.4(4)  7_544 1_555   3_555
	O1        Zr1       O1         140.9(13)  7_554 1_555   7_544
#######	End powder crystal structure	#######


#######	Begin powder diffraction data	#######
data_PRL120846-120848_tt35_tof.xye
_pd_block_id	PRL120846-120848_tt35_tof.xye
_pd_calc_method	Rietveld
_diffrn_radiation_probe	neutron
_pd_meas_scan_method	tof
_diffrn_ambient_temperature	295(1)
_diffrn_ambient_pressure	8.1E5(2)
_exptl_special_details
; Diffraction data recorded in a a VX3 variant Paris-Edinburgh
Load on the press completely released.
;
_pd_instr_location
; PEARL beamline at ISIS spallation source
;
_pd_calibration_special_details           
; PEARL is by default calibrated against NIST standards CeO2 (SRM 674a),
and Si (SRM 640c). A 10 mm diameter V sphere is used to correct for detector
efficienies, and the moderator output profile. Alternative standards are 
sometimes used to calibrate the low-angle detector modules.
;
_pd_instr_dist_src/spec           12750        
_pd_instr_dist_spec/detc          800        
_pd_meas_2theta_fixed             90   
_refine_special_details
;
r_wp  4.56653331
r_exp  5.08039309
r_p  3.88601692
r_wp_dash  15.156106
r_p_dash  16.1644109
r_exp_dash  16.8615821
weighted_Durbin_Watson  0.433694558
gof  0.898854328

'iters 0
do_errors

'#define long_frame


'Things to change
'prm_with_error !Temp 295_1
prm !Temp 295_1
macro run_number {120846-120848} 'Change this when changing the datafile

'{{{ Macros for output
macro Rietveld_Plot_2th_dspacing(filename)
{
xdd_out filename load out_record out_fmt out_eqn
   {
       " %11.5f  " = X / difc;
		 " %11.5f  " = Yobs;
       " %11.5f  " = Ycalc;
       " %11.5fν" = Yobs-Ycalc;
   } 
}
macro Rietveld_Tics_dspacing(filename,yposn1,yposn2)
{
      phase_out filename load out_record out_fmt out_eqn   {
        "%14.5f" = D_spacing; 
        " %9.2f"  = yposn1;
        " %9.2f"  = yposn2;
        " %3.0f" = H; 
        " %3.0f" = K;
        " %3.0fν" = L;
      }                                                       
}                  
'}}}


'=================  Pb Birch-Murnaghan pressure calculation========================
'Enter Temperature and underscore error (if known - if not, leave as _1)
'Refined Pb lattice parameter
prm Pb_a  4.92092`_0.00066
'{{{'EoS parameters 
'Cite: 'A revised equation of state for in situ pressure determination using fcc-Pb (0<P<13 GPa, T > 100 K)'
'A. D. Fortes, (2019), RAL Technical Report, RAL-TR-2019-002)
'-------------------------------------------------------- 
'Parameters - do not touch!
'prm_with_error !V0    121.41813_0.005 'A^3                                                             
'prm_with_error !B0    41.7253509951022_0.01 'GPa
'prm_with_error !Bp    5.3944_0.25  
'prm_with_error !Bpp  -0.3272_0.02 'GPa^-1 
'prm_with_error !pa    0.010582_0.00004237 'A^3 K^-1
'prm_with_error !pb    0.0000034934_0.0000002502 'A^3 K^-2
'prm_with_error !pc   -0.0254374974975855_0.00003949 'GPa K^-1
'prm_with_error !pd   -0.0000027567006420938_0.00000024 'GPa K^-2
'prm_with_error !pe    0.0011_0.0001 'K^-1
'prm_with_error !V0    121.41813_0.005 'A^3                                                             
'prm_with_error !B0    41.7253509951022_0.01 'GPa
'prm_with_error !Bp    5.3944_0.25  
'prm_with_error !Bpp  -0.3272_0.02 'GPa^-1 
'prm_with_error !pa    0.010582_0.00004237 'A^3 K^-1
'prm_with_error !pb    0.0000034934_0.0000002502 'A^3 K^-2
'prm_with_error !pc   -0.0254374974975855_0.00003949 'GPa K^-1
'prm_with_error !pd   -0.0000027567006420938_0.00000024 'GPa K^-2
'prm_with_error !pe    0.0011_0.0001 'K^-1
prm !V0    121.41813_0.005 'A^3                                                             
prm !B0    41.7253509951022_0.01 'GPa
prm !Bp    5.3944_0.25  
prm !Bpp  -0.3272_0.02 'GPa^-1 
prm !pa    0.010582_0.00004237 'A^3 K^-1
prm !pb    0.0000034934_0.0000002502 'A^3 K^-2
prm !pc   -0.0254374974975855_0.00003949 'GPa K^-1
prm !pd   -0.0000027567006420938_0.00000024 'GPa K^-2
prm !pe    0.0011_0.0001 'K^-1
prm !V0    121.41813_0.005 'A^3                                                             
prm !B0    41.7253509951022_0.01 'GPa
prm !Bp    5.3944_0.25  
prm !Bpp  -0.3272_0.02 'GPa^-1 
prm !pa    0.010582_0.00004237 'A^3 K^-1
prm !pb    0.0000034934_0.0000002502 'A^3 K^-2
prm !pc   -0.0254374974975855_0.00003949 'GPa K^-1
prm !pd   -0.0000027567006420938_0.00000024 'GPa K^-2
prm !pe    0.0011_0.0001 'K^-1
'Working
prm !V0T = V0 + pa*(Temp-300) + pb*(Temp-300)^2;    
prm !B0T = B0 + pc*(Temp-300) + pd*(Temp-300)^2;
prm !BpT = Bp + pe*Temp;
prm !V =Pb_a^3; 
prm !f = ((V/V0T)^(-2/3)-1)/2;
prm !Work = (3*B0T*f*(1+2*f)^(5/2))*(1+((3/2)*(BpT-4)*f)+((3/2)*(B0T*Bpp+(BpT-4)*(BpT-3)+(35/9))*f^2));
'--------------------------------------------------------
'}}}  
'===============================================================================
prm !Pressure = Work;:  0.80761`_0.01853 'GPa                                  
'===============================================================================



'{{{ Set up filenames
macro file_prefix {D:\temp\ISIS_2024\ToF\PRL}
'macro suffix1 {_merged_tt70_tof.xye}    
'macro suffix2 {_merged_tt70_long_tof.xye}
macro suffix1 {_tt35_tof.xye}    
macro suffix2 {_tt35_long_tof.xye}
macro file_standardframe {file_prefix##run_number##suffix1}  
macro file_longframe {file_prefix##run_number##suffix2}     
'}}}

prm lp_sample  10.86922`_0.00029
prm Asx  0.27007`_0.00029
prm Oz  0.19558`_0.00046
prm Biso  0.55229`_0.08209
'prm !OccCu  0.99574_58508.49260_LIMIT_MAX_1 min 0.9 max 1
prm !OccCu  1

'===============================================================================
prm !AsO_BondLength = (2*(Asx-3/8)^2+(Asx-Oz)^2)^(1/2)*lp_sample;:  1.80474`_0.00343 'Angstrom
'===============================================================================
xdd file_standardframe xye_format

'{{{	 Sample Rietveld short frame rigid body
	start_X 2000
	'exclude 9000 9500
	bkg  @  0.0693370442`_0.000297303622 -0.0810928132`_0.000512883036  0.043592579`_0.000478595192 -0.0196168299`_0.000419777095  0.00879030688`_0.000379673548 -0.00547189672`_0.000327105055  0.00223991966`_0.000286234775 -0.000539998107`_0.000244906073 -0.00121892665`_0.000216505849
	
	
	str
		phase_name "Arsenolite"
		space_group "Fd-3m:2"
		scale  @  6.63131126e-005`_1.817e-006
		Cubic(=lp_sample;)      
		volume  1284.089`_0.101
		site As1    x   =Asx; y  =Asx; z   =Asx; occ As+3 1          beq =Biso;
		site O1     x =3/8;         y =3/8;         z   =Oz; occ O-2  1          beq =Biso;
		Distance_Restrain(As1 O1, 1.795, 1.80474`_0.00343, 0.005, 1)
		TOF_PV(pv1samp,  421.69963`_10.00817 ,pv2samp,  0.154478857`_0.0573337159_LIMIT_MIN_0, difc)
		PO_Spherical_Harmonics(shArseno, 8 load sh_Cij_prm {
		   k00   !shArseno_c00  1.00000
			k41   shArseno_c41  -0.27134`_0.05542
			k61   shArseno_c61   0.13592`_0.02493
			k81   shArseno_c81  -0.12166`_0.03230
			}  )
		'Rietveld_Tics_dspacing(clamp2_120846-120848arsenolite.tcs, 400, 480)
		local CIF_PHASE_ID  1.00000`


	str
		phase_name "Cu"
		space_group "Fm-3m"
		scale  @  0.149471624`_0.009806
		Cubic(@  3.602016`_0.000222)   
		volume  46.734`_0.009
		
		site Cu1    x =0;           y =0;           z =0;           occ Cu =OccCu;       beq @  0.05610`_0.03444
		'site Be1    x =0;           y =0;           z =0;           occ Be 0.02      beq 0.5
		TOF_PV(@,  1461.39204`_26.35412 ,@,  0.891333668`_0.0313301155_LIMIT_MAX_1, difc)	
		local !two_theta 90
		local !Lf 13.2
		local mu  0.35166`_0.01651 min 0
		Abs_Lobanov
		PO_Spherical_Harmonics(shBeCu, 8 load sh_Cij_prm {
			k00   !shBeCu_c00  1.00000
			k41   !shBeCu_c41  0
			k61   shBeCu_c61  -0.40960`_0.01674
			k81   shBeCu_c81   0.57016`_0.01534
			} )
		'Rietveld_Tics_dspacing(clamp2_120846-120848CuBe.tcs, 300, 380)
		local CIF_PHASE_ID  2.00000`

	str
		phase_name "CuBe-bcc1"
		space_group "Im-3m"
		scale   @  0.0428016201`_0.002721
		Cubic( @  2.689205`_0.001680)   
		volume  19.448`_0.036
		
		site Cu1    x =0;           y =0;           z =0;           occ Cu =OccCu;       beq  0.5
		'site Be1    x =0;           y =0;           z =0;           occ Be 0.02      beq 0.5
		TOF_PV(@,  2799.93786`_199.13598 ,@,  0.746250835`_0.150902579_LIMIT_MAX_1, difc)	
		local CIF_PHASE_ID  6.00000`		
		Rietveld_Tics_dspacing(clamp2_120846-120848CuBebcc1.tcs, 300, 380)
		
	str
		phase_name "CuBe-bcc2"
		space_group "Im-3m"
		scale  @  0.00210972722`_0.001079_LIMIT_MIN_1e-015
		Cubic( @  2.644428`_0.000797)   
		volume  18.492`_0.017
		
		site Cu1    x =0;           y =0;           z =0;           occ Cu =OccCu;       beq  0.5
		'site Be1    x =0;           y =0;           z =0;           occ Be 0.02      beq 0.5
		TOF_PV(@,  164.35812`_281.13344_LIMIT_MIN_0.0001 ,@,  0.510205203`_2.63327554_LIMIT_MIN_0, difc)	
		local CIF_PHASE_ID  7.00000`	
		Rietveld_Tics_dspacing(clamp2_120846-120848CuBebcc2.tcs, 300, 380)
		
	str                     
		phase_name "Pb"
		space_group "Fm-3m" 
		scale  @  0.000677152398`_2.959e-005
		Cubic(=Pb_a;) 
		volume Pb_vol  119.162`_0.048 '99.383
		site Pb x  0.00  y 0.00  z 0.00 occ Pb 1 beq 1
		TOF_PV(,  378.36344_46.76134 , ,  0.619121969_0.225358774, difc)
		'Rietveld_Tics_dspacing(clamp2_120846-120848Pb.tcs, 200, 280)
		local CIF_PHASE_ID  3.00000`

	
	'str                     
	'	phase_name "Monoclinic ZrO2"
	'	space_group "P21/c" 
	'	scale  @  0.000657775155_0.001879
	'	a @  5.222548_0.004189
	'	b @  5.250933_0.004892
	'	c @  5.246525_0.004191
	'	al 90
	'	be @  99.05664_0.05086
	'	ga 90		
	'	site Zr1 x  0.2758  y 0.0411  z 0.2081 occ Zr 1 beq  1.0
	'	site O1  x  0.0703   y 0.3359   z 0.3406  occ O  1 beq 1.0
	'	site O2  x  0.5577   y 0.2549   z 0.0211  occ O  1 beq 1.0
	'	TOF_PV(@,  0.00875_1047.86974_LIMIT_MIN_0.0001 ,@ ,  0.500061139_2.47362828e+010_LIMIT_MIN_0, difc)
		
	str
		phase_name Alumina
		space_group "R-3c"                           
		scale  @  0.00187889201`_3.698e-005
		Hexagonal( @  4.742064`_0.000673, @  12.981127`_0.003888)
		site Al1  x 0.0  y 0.0  z  @  0.34840`_0.00082 occ Al 1 beq 1
		site O1  x  @  0.30977`_0.00102 y 0.0  z 0.25  occ O 1 beq 1
		TOF_PV(@, 1267.55741`_19.52796,@, 0.189720737`_0.0489495135_LIMIT_MIN_0, difc) 
		
		PO_Spherical_Harmonics(shAl2O3, 6 load sh_Cij_prm {
			y00   !shAl2O3_c00  1.00000
			y20   shAl2O3_c20  -0.71825`_0.02858
			y40   !shAl2O3_c40   0
			y43m  shAl2O3_c43m -0.61182`_0.07617
			y60   shAl2O3_c60   0.69921`_0.04360
			y63m  !shAl2O3_c63m  0
			y66p  shAl2O3_c66p  0.35476`_0.02642
			} )
		
		spherical_harmonics_hkl sh
			sh_order  4 load sh_Cij_prm {
			y00   !sh_c00  1.00000
			y20   !sh_c20   0
			y40   sh_c40   80.55017`_9.26884
			y43m  sh_c43m -59.13051`_8.43186
			} 
			exp_conv_const = (sh-1) D_spacing;
			
		'Rietveld_Tics_dspacing(clamp2_120846-120848alumina.tcs, 100, 180)
		local CIF_PHASE_ID  4.00000`	
	
		
	str               
		phase_name Zirconia
		space_group "P42/nmc"                                                                      
		scale  @  0.0111442818`_0.0008033
		Tetragonal( @   3.639842`_0.002653, @   5.045705`_0.007100)        
		site Zr1  x 0.0  y 0.0  z 0.0  occ Zr 1 beq 1.0
		site O1  x 0.0  y 0.5  z @  0.62804`_0.00480 occ O 1 beq 2.0
		TOF_PV(@, 2233.66582`_236.85660,@, 0.999999992`_0.163140288_LIMIT_MAX_1, difc)
		'Rietveld_Tics_dspacing(clamp2_120846-120848zirconia.tcs, 0, 80)
		local CIF_PHASE_ID  5.00000`	
	

				
'}}}


'{{{ Sample Rietveld long frame rigid body
#ifdef long_frame
xdd file_longframe xye_format
	finish_X 35000
	bkg @  0.0624226008_0.00133048656  0.0441045046_0.00225792173  0.0143797197_0.00215505739 -0.00675696024_0.00188939913
	
	str
		phase_name "Arsenolite"
		space_group "Fd-3m:2"
		scale  @  4.12354845e-005_6.271e-006
		Cubic(=lp_sample;)      
		volume  1026.799_1.277
		site As1    x   =Asx; y  =Asx; z   =Asx; occ As+3 1          beq 1.5791367    
		site O1     x =3/8;         y =3/8;         z   =Oz; occ O-2  1          beq 1.68178059   
		TOF_PV(pv1samp,  1504.10253_119.95768 ,pv2samp,  0.00164169661_0.442533317, difc)
#endif
''}}}

'Output for plots

Rietveld_Plot_2th_dspacing(clamp2_120846-120848.dat)

'{{{ Instrument parameters 
for xdds {

	neutron_data
	x_calculation_step = Yobs_dx_at(Xo); 
	scale_pks = D_spacing^4;
	'weighting = If(SigmaYobs < 1, 1, 1/SigmaYobs^2);
	weighting = 1/SigmaYobs^2;
	

                                                                       
	TOF_LAM(0.001)
		TOF_x_axis_calibration(!t0, 0.70935_0.23944, !difc, 4842.31413_0.54357, !difa,-1.91405_0.12492)
		                          
	prm !exp1  8.22256_0.33562_LIMIT_MAX_10 min 1 max 10
	prm !exp2  6.05787_0.10448 min 1 max 50                                                                                             '
	prm !exp3  8.83782_0.25060 min 1 max 50                                                                                             

		TOF_Exponential(!p1, 82.71110_3.34053,!p2 , 327.91287_37.85411_LIMIT_MAX_521.437632, exp1, difc, +)

	push_peak                                                                                                       
		TOF_Exponential(!p3, 0.88365_0.07663,!p4 , 0.03506_0.00387, exp2, difc, +)   
	bring_2nd_peak_to_top         
		TOF_Exponential(!p5, 223.16492_20.14731,!p6 ,  357.70118_47.39888, exp2, difc, -)
		scale_top_peak !p7  6389.80248_467.07158 min .001 del = Val .05 + 1;
	add_pop_1st_2nd_peak  
	
	push_peak
		TOF_Exponential(!p8, 28.63367_0.19816,!p9 , 5.71516_0.49728, exp3, difc, +)
	bring_2nd_peak_to_top         
		TOF_Exponential(!p10, 368.82178_28.58446,!p11 ,  10.38898_1.52872_LIMIT_MIN_0.935008457, exp3, difc, -)
		scale_top_peak !p12  14.5708522_0.999336749 min .001 del = Val .05 + 1;
	add_pop_1st_2nd_peak  
	
	local CIF_TEMP  295.00000`
	local CIF_PRES  810000.00000`
	local !t0  0.70935
	local !t1  4842.31413
	local !t2  -1.91405	
	}
'}}}

'Cif Output
Out_pdCIF(clamp2_120846-120848.cif)                                                                                           

C_matrix_normalized
{
                             1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48  49  50  51  52  53  54  55  56
Pb_a                   1:  100   0  -0   1   0   2  -0  -1  -0   0   1   1  -0  -1  -0  -0  -0  -3   3  -6   1   0  -0   0   0   2  -1  -1   2  -1   1   0  -0  -0  -0  -0   3   1  -0  -2  -0   2  10   2   2   0   3  -3  -4   3  -5   1  -2  -3  -0  -4
lp_sample              2:    0 100   0  -2  -1   1  -1   0  -1   0  -1   0  -1  -1  -0   1  -1  -1   7  -4  -1   1   0  -2   1 -11   1   5  -3   5  -8   4   6   2  -2   4   2   1   0   3  -1   1   1  -0  -1   3  -2   3   2  -0   0   2  -1   3  -1   1
Asx                    3:   -0   0 100  -3   3   4   0  -1  -1   5  -6   4   4  -4  22  36  19   4  -1  -3  17   6  17  -6  11  -2  16   6  -9  19  11 -22   0  -2  -1   1  -1   6  -4   0   4   5   5   0  11  -1   3   6   6  -1  -3   6  -3   5  -4   1
Oz                     4:    1  -2  -3 100 -15  -8   7   1  -1  -2   2  -1  -2   3  -9 -36  -8  -4   0   3   3  -1  -6  -8  -4  -8  -6   9   9   6   7  -2  -1   1  -0  -0   0   4   5   2  -8  -1  -4  -3   1   0  -2  -7   0  -5   4   1  -2  -0  -0   3
Biso                   5:    0  -1   3 -15 100  21 -25  18  -8  -1   4  -7   6  -5  36  -7  -1  65  -7   1   1   8   8  17   6  13   8 -14  -3  -6  -3   1   0   0  -0   0  -0  -2   1  -2   5   7  -4   5   4  -1   2  -2  -6   5   3  -1  -1   0   0   4
bkgf89808              6:    2   1   4  -8  21 100  11  71  21  64  24  46  32  26   0  -2  -5  -5   5 -19   3   8  22   8  40   4  20 -14 -16   0  -0 -11   2  -2  -2   3  -4  -8   1  -2   8  -3  -0  -5   0  -0   4   4  -0  -3 -13   9  -9   2   2 -10
bkgf898a8              7:   -0  -1   0   7 -25  11 100  14  80  21  58  28  33  14  -2   2   3 -11   3  -0  -4 -10 -26  -7 -46  -5 -25  19   2   1  -0   1   0   0   0  -0   2   0   6  -2  -5   1   1  -7   2  -1  -0  -4   2  -8  -6  -5   3  -6  -0  -4
bkgf89948              8:   -1   0  -1   1  18  71  14 100  21  77  22  49  25  31   6  -3  -3  16  -4   7   8  11  32   4  49   1  30 -11  -1   0  -1   1  -1   1   1  -1   4   3   3  -3   0   0  -0   7  -1   1   3  -4   2   0  24   0  -0  -3   1  15
bkgf899e8              9:   -0  -1  -1  -1  -8  21  80  21 100  35  75  33  50  25  -5   0   1  -9   1  -2 -16 -15 -39   1 -50  -0 -36   4 -16   0  -1 -10   0  -1  -0   0   1  -5   1   7  -5  -0  -0 -20  -1  -0 -13   3   1 -13  -0   0   1  -5   2  -1
bkgf89a88             10:    0   0   5  -2  -1  64  21  77  35 100  41  74  39  41   3   6   3  -3   2  -5  13  12  42  -0  48  -2  38   3 -11   3  -0  -8   1  -1  -0   1   1  -8   3  -6   7  -1  -0   2   3  -2   2  -5   4  -5   6  -1  -1   2   2  -1
bkgf89b28             11:    1  -1  -6   2   4  24  58  22  75  41 100  54  55  15  -0  -9  -3  -0   4  -6 -19 -12 -39   0 -40   2 -37  -2   6  -5  -2   7   1  -0  -1   1  -2   3   1   2  -8   1  -4   3  -0  -0  -6  -5  -4   7 -19   2  -1  -7  -1  -9
bkgf89bc8             12:    1   0   4  -1  -7  46  28  49  33  74  54 100  57  49  -3  -1  -3 -11   5 -10  17  14  24  -1  24  -1  22   4  -1   0   1  -1   1  -1  -1   1   1   0   2  -3   2  -1  -1   3   1   0   7  -1  -1   2 -13  -1  -1  -7   1 -10
bkgf89c68             13:   -0  -1   4  -2   6  32  33  25  50  39  55  57 100  63   7   2   2  -2   5 -11  -9 -14 -10   4 -10  -1 -12   6 -31   4  -3 -19   0  -1  -0   0   7  -9  17  -3  -2   1   1 -25   3  -1  -2  -3   6 -28  12   2  -5 -14   4   4
bkgf89d08             14:   -1  -1  -4   3  -5  26  14  31  25  41  15  49  63 100  -2  -0  -1  -8   3  -7  -2  -3   8   4   8  -3   7   4 -35   4  -4 -21  -1  -1   1  -1   7 -13  15 -14   5  -3   4 -29  -0  -1   4  -7  12 -39  38   2  -5  -8   7  18
shArseno_c41          15:   -0  -0  22  -9  36   0  -2   6  -5   3  -0  -3   7  -2 100  42  57  65   0   2  17   4   6 -10   2  -1   5   4  -9   3   2 -10   0  -1  -0   0   3  13  10   3   0  26  -7  -7  33  -8  -4 -11  -7  -2   3  13 -16  -4  -8   8
shArseno_c61          16:   -0   1  36 -36  -7  -2   2  -3   0   6  -9  -1   2  -0  42 100  58   7   1  -5   6   5  11  -1   7   1   8   4 -12  15   8 -19   0  -1  -1   1  -0   5   2   2   8  15   1  -9  19  -3  -1  -2  -3  -5   4   9 -11  -4  -6   6
shArseno_c81          17:   -0  -1  19  -8  -1  -5   3  -3   1   3  -3  -3   2  -1  57  58 100  20   1   1   8  -1   3  -9   0  -4   2   8  -7  -2   1  -6  -0   1   0  -0   2   4   7   3   4  21  -2  -5  23  -4  -5  -9  -7  -1  -1   8  -8   2  -7   6
scaled70aa8_          18:   -3  -1   4  -4  65  -5 -11  16  -9  -3  -0 -11  -2  -8  65   7  20 100 -24  49  10   1   3  -2   1   3   4  -5   1  -6  -3   5  -0   1   1  -1   4   8   3   2  -2  13  -7   4  18  -8  -3  -2  -4   5   6   2  -3   8  -4   8
pv1samp               19:    3   7  -1   0  -7   5   3  -4   1   2   4   5   5   3   0   1   1 -24 100 -67  -0   2  -1  -5  -1  -1  -2   4   1  -1  -1   1   1  -1  -1   1   4   5   6   1  -4   4  -1  -2  -0   3  -1  -4   0  -2  -4  -1   2  -9  -1  -2
pv2samp               20:   -6  -4  -3   3   1 -19  -0   7  -2  -5  -6 -10 -11  -7   2  -5   1  49 -67 100   1  -7  -2   0  -2   1   0  -5   4  -3  -0   6  -1   2   1  -1  -0  -2  -7   0  -0  -6  -1   7  -0  -6  -1   7   1   5   6  -3   3  19   1   4
shBeCu_c61            21:    1  -1  17   3   1   3  -4   8 -16  13 -19  17  -9  -2  17   6   8  10  -0   1 100  39  51  -3  39   4  47   4  -6   7   4 -11   2  -1  -1   2  -9  15 -14 -19  -6   5  -1 -19   3   1  22  -2  -6  -4  -9  12  -5 -31  -1  -3
shBeCu_c81            22:    0   1   6  -1   8   8 -10  11 -15  12 -12  14 -14  -3   4   5  -1   1   2  -7  39 100  48   1  37   4  53  -3   5  -1   8  -8   1  -0  -1   1  -2  11  -7   8  -3   0  -1  10   2   1   2   6  -4  12  -7   8  -6 -17  -2  -3
scaled70c88_          23:   -0   0  17  -6   8  22 -26  32 -39  42 -39  24 -10   8   6  11   3   3  -1  -2  51  48 100  -1  89  -0  98  10  -6   6   3  -9   0  -1  -0   0   0  -7  -2  -8  18  -1   1  14   3  -1  16   1   3   3   9  -8   5   9   3  -3
a1310a6b8_            24:    0  -2  -6  -8  17   8  -7   4   1  -0   0  -1   4   4 -10  -1  -9  -2  -5   0  -3   1  -1 100   1  14  -2 -12 -10   3  -1  -4   3   1  -0   1  -5  -6   1  -4   1   0  -7  -3 -17   0   5  -1  -6  -6   4  -1  -5  -3  13   2
beqc67d10_            25:    0   1  11  -4   6  40 -46  49 -50  48 -40  24 -10   8   2   7   0   1  -1  -2  39  37  89   1 100  -0  85  -2  -3   5   2  -5   0  -1  -0   0   0  -4  -2  -7  14  -2   1  15   2  -0  14   0   3   5   9  -2   0   7   2   1
m698d84c0_a5          26:    2 -11  -2  -8  13   4  -5   1  -0  -2   2  -1  -1  -3  -1   1  -4   3  -1   1   4   4  -0  14  -0 100   2 -75   2  -4   6  -2  -2   2  -1   0  -4   1  -5  -7   3  -3  -3   8  -7   3   9  -2 -28  16  -4   2  -1  -4  14 -10
mu_12176280           27:   -1   1  16  -6   8  20 -25  30 -36  38 -37  22 -12   7   5   8   2   4  -2   0  47  53  98  -2  85   2 100   1  -2   3   3  -6  -0  -1  -0   0   1  -5  -4  -4  19  -2   1  20   3  -1  14   4   3   9  11 -10   6  17   3  -3
pv_lor11415150_       28:   -1   5   6   9 -14 -14  19 -11   4   3  -2   4   6   4   4   4   8  -5   4  -5   4  -3  10 -12  -2 -75   1 100 -11   6  -3  -7   1  -1   1  -1   6  -9  12   9  -4   7   4 -20   9  -5 -13  -1  22 -28  -4 -17  11  -2  -8   0
scaled70df0_          29:    2  -3  -9   9  -3 -16   2  -1 -16 -11   6  -1 -31 -35  -9 -12  -7   1   1   4  -6   5  -6 -10  -3   2  -2 -11 100 -37  16  59 -34   1  21 -31   1  17  -7   6  -8  -0  -4  31  -3  -0   1  -2   0  26 -33 -23  17  -9  -5 -16
a1310acb8_            30:   -1   5  19   6  -6   0   1   0   0   3  -5   0   4   4   3  15  -2  -6  -1  -3   7  -1   6   3   5  -4   3   6 -37 100 -46   8  73  11 -39  60  -2   2   2  -1   1   2   2 -13   4  -0   1  -3   3 -13  10  12  -8   1   1   6
m698d84c0_a6          31:    1  -8  11   7  -3  -0  -0  -1  -1  -0  -2   1  -3  -4   2   8   1  -3  -1  -0   4   8   3  -1   2   6   3  -3  16 -46 100 -64 -68 -11  30 -51   0   4  -7  -0   6   4  -1   3   3  -0   3   5  -4   8  -2  -3   2   0  -2  -1
pv_lor11415390_       32:    0   4 -22  -2   1 -11   1   1 -10  -8   7  -1 -19 -21 -10 -19  -6   5   1   6 -11  -8  -9  -4  -5  -2  -6  -7  59   8 -64 100  32  12 -12  21   1   8   2   5 -11  -4  -3  19  -7   1  -3  -6   4  11 -22 -18  13  -6  -2 -10
scaled70f58_          33:   -0   6   0  -1   0   2   0  -1   0   1   1   1   0  -1   0   0  -0  -0   1  -1   2   1   0   3   0  -2  -0   1 -34  73 -68  32 100  12 -59  86   0   0   1  -2  -1   1  -1   1   0   1   2  -3  -3   2  -6   3  -3   1   3  -8
a1310b0b8_            34:   -0   2  -2   1   0  -2   0   1  -1  -1  -0  -1  -1  -1  -1  -1   1   1  -1   2  -1  -0  -1   1  -1   2  -1  -1   1  11 -11  12  12 100  -8  10  -0   0   0   1  -1  -1   0  -1  -1  -0  -1  -0   1  -2   2  -0   0  -0  -0   2
m698d84c0_a7          35:   -0  -2  -1  -0  -0  -2   0   1  -0  -0  -1  -1  -0   1  -0  -1   0   1  -1   1  -1  -1  -0  -0  -0  -1  -0   1  21 -39  30 -12 -59  -8 100 -89  -0  -0   0   1   0  -1   1  -2  -1   0  -2   1   2  -3   4   0   1  -1  -0   4
pv_lor114155d0_       36:   -0   4   1  -0   0   3  -0  -1   0   1   1   1   0  -1   0   1  -0  -1   1  -1   2   1   0   1   0   0   0  -1 -31  60 -51  21  86  10 -89 100   0   1  -0  -2  -0   1  -1   2   1   0   2  -2  -3   3  -6   1  -2   1   2  -7
scaled710c0_          37:    3   2  -1   0  -0  -4   2   4   1   1  -2   1   7   7   3  -0   2   4   4  -0  -9  -2   0  -5   0  -4   1   6   1  -2   0   1   0  -0  -0   0 100  -0  21   9  -5   2   4   8   2  -1 -16  -0   1   4  -2  -6   6  17   3  -6
shAl2O3_c20           38:    1   1   6   4  -2  -8   0   3  -5  -8   3   0  -9 -13  13   5   4   8   5  -2  15  11  -7  -6  -4   1  -5  -9  17   2   4   8   0   0  -0   1  -0 100  -5  21 -47  12  -3   9   7   2   4  11  -1   7  -3   4  -2 -15  -3  -4
shAl2O3_c43m          39:   -0   0  -4   5   1   1   6   3   1   3   1   2  17  15  10   2   7   3   6  -7 -14  -7  -2   1  -2  -5  -4  12  -7   2  -7   2   1   0   0  -0  21  -5 100  17 -20   0   9  10   7  -1 -16 -60   9 -18   4   6 -14  19  -5  12
shAl2O3_c60           40:   -2   3   0   2  -2  -2  -2  -3   7  -6   2  -3  -3 -14   3   2   3   2   1   0 -19   8  -8  -4  -7  -7  -4   9   6  -1  -0   5  -2   1   1  -2   9  21  17 100 -57   9  -1 -17   4  -1 -58  19   7  -8   3 -14  11   7  -1   2
shAl2O3_c66p          41:   -0  -1   4  -8   5   8  -5   0  -5   7  -8   2  -2   5   0   8   4  -2  -4  -0  -6  -3  18   1  14   3  19  -4  -8   1   6 -11  -1  -1   0  -0  -5 -47 -20 -57 100  -7   0   8   3  -2  31  -5  -7  11   1   3  -6  15  -2  -3
sh_c40                42:    2   1   5  -1   7  -3   1   0  -0  -1   1  -1   1  -3  26  15  21  13   4  -6   5   0  -1   0  -2  -3  -2   7  -0   2   4  -4   1  -1  -1   1   2  12   0   9  -7 100 -17  -3  35  21  -8   3 -17   5   1 -13  11  -5  -6   5
sh_c43m               43:   10   1   5  -4  -4  -0   1  -0  -0  -0  -4  -1   1   4  -7   1  -2  -7  -1  -1  -1  -1   1  -7   1  -3   1   4  -4   2  -1  -3  -1   0   1  -1   4  -3   9  -1   0 -17 100  -2   5   5  -1  -0  10  -6   6   5 -12   4  -6   7
scaled71228_          44:    2  -0   0  -3   5  -5  -7   7 -20   2   3   3 -25 -29  -7  -9  -5   4  -2   7 -19  10  14  -3  15   8  20 -20  31 -13   3  19   1  -1  -2   2   8   9  10 -17   8  -3  -2 100  -2   4  20 -19 -18  73 -31  -5   1  32  -3 -20
a1310b8b8_            45:    2  -1  11   1   4   0   2  -1  -1   3  -0   1   3  -0  33  19  23  18  -0  -0   3   2   3 -17   2  -7   3   9  -3   4   3  -7   0  -1  -1   1   2   7   7   4   3  35   5  -2 100 -54  -5  -5  -1  -2  -2   7 -34   1 -19   5
c1310b9b8_            46:    0   3  -1   0  -1  -0  -1   1  -0  -2  -0   0  -1  -1  -8  -3  -4  -8   3  -6   1   1  -1   0  -0   3  -1  -5  -0  -0  -0   1   1  -0   0   0  -1   2  -1  -1  -2  21   5   4 -54 100   2   2  -8   6   4   3   6  -2   3   3
zf8aa28_              47:    3  -2   3  -2   2   4  -0   3 -13   2  -6   7  -2   4  -4  -1  -5  -3  -1  -1  22   2  16   5  14   9  14 -13   1   1   3  -3   2  -1  -2   2 -16   4 -16 -58  31  -8  -1  20  -5   2 100 -18  -6   9  -9  14 -13  -5   1  -7
xf8aac8_              48:   -3   3   6  -7  -2   4  -4  -4   3  -5  -5  -1  -3  -7 -11  -2  -9  -2  -4   7  -2   6   1  -1   0  -2   4  -1  -2  -3   5  -6  -3  -0   1  -2  -0  11 -60  19  -5   3  -0 -19  -5   2 -18 100  -2   6   4 -16  17   0   3  -5
m698d84c0_a8          49:   -4   2   6   0  -6  -0   2   2   1   4  -4  -1   6  12  -7  -3  -7  -4   0   1  -6  -4   3  -6   3 -28   3  22   0   3  -4   4  -3   1   2  -3   1  -1   9   7  -7 -17  10 -18  -1  -8  -6  -2 100 -56  15  -5   8   5 -26  32
pv_lor11415a50_       50:    3  -0  -1  -5   5  -3  -8   0 -13  -5   7   2 -28 -39  -2  -5  -1   5  -2   5  -4  12   3  -6   5  16   9 -28  26 -13   8  11   2  -2  -3   3   4   7 -18  -8  11   5  -6  73  -2   6   9   6 -56 100 -39  -1   4  13   2 -33
scaled712a0_          51:   -5   0  -3   4   3 -13  -6  24  -0   6 -19 -13  12  38   3   4  -1   6  -4   6  -9  -7   9   4   9  -4  11  -4 -33  10  -2 -22  -6   2   4  -6  -2  -3   4   3   1   1   6 -31  -2   4  -9   4  15 -39 100  -3   3   1   4  58
a1310c238_            52:    1   2   6   1  -1   9  -5   0   0  -1   2  -1   2   2  13   9   8   2  -1  -3  12   8  -8  -1  -2   2 -10 -17 -23  12  -3 -18   3  -0   0   1  -6   4   6 -14   3 -13   5  -5   7   3  14 -16  -5  -1  -3 100 -66  -5 -11  10
c1310c338_            53:   -2  -1  -3  -2  -1  -9   3  -0   1  -1  -1  -1  -5  -5 -16 -11  -8  -3   2   3  -5  -6   5  -5   0  -1   6  11  17  -8   2  13  -3   0   1  -2   6  -2 -14  11  -6  11 -12   1 -34   6 -13  17   8   4   3 -66 100   1  15  -9
zf8afc8_              54:   -3   3   5  -0   0   2  -6  -3  -5   2  -7  -7 -14  -8  -4  -4   2   8  -9  19 -31 -17   9  -3   7  -4  17  -2  -9   1   0  -6   1  -0  -1   1  17 -15  19   7  15  -5   4  32   1  -2  -5   0   5  13   1  -5   1 100  -2  -1
m698d84c0_a9          55:   -0  -1  -4  -0   0   2  -0   1   2   2  -1   1   4   7  -8  -6  -7  -4  -1   1  -1  -2   3  13   2  14   3  -8  -5   1  -2  -2   3  -0  -0   2   3  -3  -5  -1  -2  -6  -6  -3 -19   3   1   3 -26   2   4 -11  15  -2 100 -69
pv_lor11415d50_       56:   -4   1   1   3   4 -10  -4  15  -1  -1  -9 -10   4  18   8   6   6   8  -2   4  -3  -3  -3   2   1 -10  -3   0 -16   6  -1 -10  -8   2   4  -7  -6  -4  12   2  -3   5   7 -20   5   3  -7  -5  32 -33  58  10  -9  -1 -69 100
}
;
_refine_ls_goodness_of_fit_all	0.89885
_pd_proc_ls_prof_R_factor	0.03886
_pd_proc_ls_prof_wR_factor	0.04567
_pd_proc_ls_prof_wR_expected	0.05080
loop_
	_pd_phase_id
	_pd_phase_block_id
	_pd_phase_mass_%
1	Arsenolite	10.0(5)
2	Cu	65.8(15)
6	CuBe-bcc1	3.9(3)
7	CuBe-bcc2	0.18(9)
3	Pb	2.48(15)
4	Alumina	10.8(5)
5	Zirconia	6.8(5)
loop_
	_pd_meas_time_of_flight
	_pd_proc_d_spacing
	_pd_proc_intensity_total
	_pd_proc_ls_weight
	_pd_calc_intensity_total
	_pd_proc_intensity_bkg_calc
2000.215750     0.412991     0.255526  12747.693533     0.251825     0.000000 
2001.415880     0.413239     0.259216  12568.485549     0.252893     0.000000 
2002.616730     0.413487     0.258546  12605.314146     0.253880     0.000000 
2003.818300     0.413735     0.259524  12566.372251     0.254786     0.000000 
2005.020590     0.413984     0.261780  12398.136402     0.255632     0.000000 
2006.223610     0.414232     0.277991  11695.453629     0.256441     0.000000 
2007.427340     0.414481     0.273168  11952.814521     0.257230     0.000000 
2008.631800     0.414730     0.271065  12025.066069     0.257996     0.000000 
2009.836980     0.414979     0.266311  12219.494131     0.258718     0.000000 
2011.042880     0.415228     0.260926  12442.569344     0.259354     0.000000 
2012.249500     0.415477     0.261568  12422.524242     0.259847     0.000000 
2013.456850     0.415726     0.257148  12697.724940     0.260140     0.000000 
2014.664930     0.415976     0.257946  12613.554889     0.260194     0.000000 
2015.873730     0.416226     0.261782  12487.855575     0.259998     0.000000 
2017.083250     0.416476     0.252075  12979.333342     0.259580     0.000000 
2018.293500     0.416726     0.261406  12524.049766     0.258986     0.000000 
2019.504480     0.416976     0.268767  12164.676107     0.258272     0.000000 
2020.716180     0.417226     0.263776  12375.857685     0.257489     0.000000 
2021.928610     0.417477     0.259941  12583.039507     0.256684     0.000000 
2023.141770     0.417727     0.261488  12475.807126     0.255890     0.000000 
2024.355650     0.417978     0.263889  12406.506433     0.255109     0.000000 
2025.570260     0.418229     0.253728  12885.913978     0.254301     0.000000 
2026.785610     0.418480     0.247430  13203.193851     0.253456     0.000000 
2028.001680     0.418731     0.244387  13335.224281     0.252621     0.000000 
2029.218480     0.418983     0.245812  13247.361375     0.251839     0.000000 
2030.436010     0.419234     0.248298  13133.772552     0.251139     0.000000 
2031.654270     0.419486     0.248356  13150.073600     0.250553     0.000000 
2032.873260     0.419738     0.254404  12825.365181     0.250102     0.000000 
2034.092990     0.419990     0.257755  12661.687611     0.249792     0.000000 
2035.313440     0.420242     0.261000  12517.773059     0.249608     0.000000 
2036.534630     0.420494     0.258211  12654.908544     0.249518     0.000000 
2037.756550     0.420746     0.257662  12681.229219     0.249491     0.000000 
2038.979210     0.420999     0.255976  12720.821424     0.249494     0.000000 
2040.202590     0.421252     0.248026  13154.055541     0.249515     0.000000 
2041.426720     0.421505     0.260053  12574.913253     0.249556     0.000000 
2042.651570     0.421758     0.256873  12762.012097     0.249624     0.000000 
2043.877160     0.422011     0.257429  12783.780935     0.249733     0.000000 
2045.103490     0.422264     0.254770  12927.027869     0.249900     0.000000 
2046.330550     0.422518     0.248150  13246.141672     0.250136     0.000000 
2047.558350     0.422771     0.244575  13411.623452     0.250438     0.000000 
2048.786880     0.423025     0.250500  13105.371072     0.250774     0.000000 
2050.016160     0.423279     0.244130  13412.058353     0.251100     0.000000 
2051.246170     0.423533     0.240412  13688.066458     0.251367     0.000000 
2052.476910     0.423787     0.248097  13263.843866     0.251543     0.000000 
2053.708400     0.424042     0.253095  12965.680981     0.251611     0.000000 
2054.940630     0.424296     0.253446  12930.203147     0.251569     0.000000 
2056.173590     0.424551     0.255732  12842.637850     0.251419     0.000000 
2057.407290     0.424806     0.253590  12954.349950     0.251173     0.000000 
2058.641740     0.425061     0.246864  13241.508337     0.250846     0.000000 
2059.876920     0.425316     0.253145  12996.651384     0.250445     0.000000 
2061.112850     0.425571     0.250028  13177.803682     0.249989     0.000000 
2062.349520     0.425827     0.251665  13072.905322     0.249492     0.000000 
2063.586930     0.426082     0.251150  13058.150047     0.248962     0.000000 
2064.825080     0.426338     0.243224  13461.026416     0.248408     0.000000 
2066.063970     0.426594     0.238608  13780.260588     0.247837     0.000000 
2067.303610     0.426850     0.241407  13581.871731     0.247253     0.000000 
2068.543990     0.427106     0.249730  13171.633867     0.246662     0.000000 
2069.785120     0.427363     0.248966  13189.913950     0.246076     0.000000 
2071.026990     0.427619     0.244314  13426.235281     0.245510     0.000000 
2072.269610     0.427876     0.240012  13687.714146     0.244978     0.000000 
2073.512970     0.428133     0.240066  13715.010517     0.244487     0.000000 
2074.757080     0.428390     0.234126  14064.436049     0.244056     0.000000 
2076.001930     0.428647     0.250619  13153.904677     0.243712     0.000000 
2077.247530     0.428904     0.248832  13226.345085     0.243400     0.000000 
2078.493880     0.429162     0.246608  13315.535029     0.242991     0.000000 
2079.740980     0.429420     0.240867  13617.937381     0.242557     0.000000 
2080.988820     0.429677     0.235336  13962.976382     0.242217     0.000000 
2082.237420     0.429935     0.236230  13962.316431     0.241975     0.000000 
2083.486760     0.430193     0.242308  13632.028244     0.241802     0.000000 
2084.736850     0.430452     0.250986  13170.998985     0.241689     0.000000 
2085.987690     0.430710     0.247204  13382.037800     0.241630     0.000000 
2087.239290     0.430969     0.241839  13611.265372     0.241609     0.000000 
2088.491630     0.431227     0.242664  13547.336655     0.241601     0.000000 
2089.744720     0.431486     0.245031  13451.067848     0.241589     0.000000 
2090.998570     0.431745     0.240261  13717.934232     0.241572     0.000000 
2092.253170     0.432004     0.232342  14122.291708     0.241566     0.000000 
2093.508520     0.432264     0.238526  13748.609162     0.241595     0.000000 
2094.764630     0.432523     0.230072  14258.707229     0.241681     0.000000 
2096.021490     0.432783     0.237999  13852.659725     0.241837     0.000000 
2097.279100     0.433043     0.245775  13428.444676     0.242071     0.000000 
2098.537470     0.433303     0.245690  13438.066565     0.242381     0.000000 
2099.796590     0.433563     0.241597  13674.944017     0.242759     0.000000 
2101.056470     0.433823     0.242349  13606.312195     0.243196     0.000000 
2102.317100     0.434083     0.247574  13341.232030     0.243679     0.000000 
2103.578490     0.434344     0.245924  13465.744204     0.244201     0.000000 
2104.840640     0.434605     0.252058  13172.601394     0.244756     0.000000 
2106.103540     0.434866     0.245368  13494.730115     0.245341     0.000000 
2107.367200     0.435127     0.232847  14153.458033     0.245952     0.000000 
2108.631620     0.435388     0.229967  14309.649800     0.246577     0.000000 
2109.896800     0.435649     0.247176  13329.897725     0.247202     0.000000 
2111.162740     0.435911     0.251289  13156.590446     0.247802     0.000000 
2112.429440     0.436172     0.251126  13245.897751     0.248350     0.000000 
2113.696900     0.436434     0.255324  13041.542971     0.248814     0.000000 
2114.965120     0.436696     0.255778  13012.074313     0.249169     0.000000 
2116.234090     0.436958     0.250769  13253.950683     0.249394     0.000000 
2117.503830     0.437221     0.244659  13547.778174     0.249481     0.000000 
2118.774340     0.437483     0.250623  13192.519838     0.249436     0.000000 
2120.045600     0.437746     0.249691  13295.153485     0.249277     0.000000 
2121.317630     0.438009     0.246193  13480.444592     0.249032     0.000000 
2122.590420     0.438272     0.248302  13361.503435     0.248744     0.000000 
2123.863970     0.438535     0.249118  13310.742384     0.248457     0.000000 
2125.138290     0.438798     0.247364  13398.958473     0.248199     0.000000 
2126.413380     0.439061     0.248142  13380.861364     0.247958     0.000000 
2127.689220     0.439325     0.255886  12994.014439     0.247683     0.000000 
2128.965840     0.439589     0.248034  13380.520846     0.247307     0.000000 
2130.243220     0.439853     0.247024  13393.996712     0.246780     0.000000 
2131.521360     0.440117     0.247542  13409.231874     0.246111     0.000000 
2132.800270     0.440381     0.244988  13543.805279     0.245357     0.000000 
2134.079960     0.440645     0.245114  13529.913899     0.244540     0.000000 
2135.360400     0.440910     0.248089  13395.143874     0.243650     0.000000 
2136.641620     0.441174     0.253513  13135.398282     0.242755     0.000000 
2137.923600     0.441439     0.244959  13597.016419     0.241947     0.000000 
2139.206360     0.441704     0.241276  13740.326785     0.241252     0.000000 
2140.489880     0.441969     0.245070  13525.948858     0.240667     0.000000 
2141.774180     0.442235     0.249971  13250.136827     0.240183     0.000000 
2143.059240     0.442500     0.253818  13056.896703     0.239786     0.000000 
2144.345080     0.442766     0.251163  13203.891752     0.239452     0.000000 
2145.631680     0.443032     0.244778  13527.364744     0.239151     0.000000 
2146.919060     0.443298     0.239703  13861.272361     0.238843     0.000000 
2148.207210     0.443564     0.238308  13890.104715     0.238480     0.000000 
2149.496140     0.443830     0.236713  13967.663379     0.238026     0.000000 
2150.785840     0.444096     0.238993  13886.078482     0.237482     0.000000 
2152.076310     0.444363     0.241438  13776.379034     0.236891     0.000000 
2153.367550     0.444630     0.241248  13760.158968     0.236313     0.000000 
2154.659570     0.444897     0.241097  13757.899481     0.235793     0.000000 
2155.952370     0.445164     0.232616  14254.111240     0.235351     0.000000 
2157.245940     0.445431     0.231082  14424.788438     0.234985     0.000000 
2158.540290     0.445698     0.237244  14026.683078     0.234681     0.000000 
2159.835410     0.445966     0.241271  13758.900042     0.234422     0.000000 
2161.131310     0.446234     0.240235  13821.896103     0.234193     0.000000 
2162.427990     0.446501     0.235068  14139.021971     0.233988     0.000000 
2163.725450     0.446769     0.232839  14256.902613     0.233805     0.000000 
2165.023680     0.447038     0.239249  13861.598755     0.233651     0.000000 
2166.322700     0.447306     0.234850  14146.220414     0.233542     0.000000 
2167.622490     0.447575     0.231486  14373.471590     0.233496     0.000000 
2168.923070     0.447843     0.233139  14278.614766     0.233521     0.000000 
2170.224420     0.448112     0.238703  13964.956515     0.233609     0.000000 
2171.526550     0.448381     0.243836  13707.336199     0.233740     0.000000 
2172.829470     0.448650     0.245067  13603.931823     0.233882     0.000000 
2174.133170     0.448920     0.237227  14069.841770     0.234002     0.000000 
2175.437650     0.449189     0.230722  14426.070546     0.234065     0.000000 
2176.742910     0.449459     0.236488  14070.475979     0.234036     0.000000 
2178.048960     0.449729     0.237484  13994.775355     0.233881     0.000000 
2179.355790     0.449998     0.239394  13893.805156     0.233591     0.000000 
2180.663400     0.450269     0.239153  13954.070991     0.233196     0.000000 
2181.971800     0.450539     0.233891  14324.656632     0.232752     0.000000 
2183.280980     0.450809     0.235654  14155.647244     0.232311     0.000000 
2184.590950     0.451080     0.236730  14053.167471     0.231899     0.000000 
2185.901700     0.451351     0.232998  14299.521545     0.231516     0.000000 
2187.213240     0.451622     0.237595  14030.471474     0.231143     0.000000 
2188.525570     0.451893     0.239869  13839.430190     0.230762     0.000000 
2189.838690     0.452164     0.234516  14095.712173     0.230369     0.000000 
2191.152590     0.452436     0.230555  14348.482963     0.229977     0.000000 
2192.467280     0.452707     0.223308  14852.133416     0.229609     0.000000 
2193.782760     0.452979     0.226995  14674.514456     0.229305     0.000000 
2195.099030     0.453251     0.227740  14553.990878     0.229097     0.000000 
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17584.239050     3.636452     0.015105  22754.155599     0.019793     0.000000 
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17605.346470     3.640823     0.023177  15926.240093     0.019779     0.000000 
17615.909680     3.643011     0.020380  17264.871398     0.019773     0.000000 
17626.479220     3.645200     0.017802  18376.500237     0.019766     0.000000 
17637.055110     3.647390     0.029538  13005.397563     0.019761     0.000000 
17647.637340     3.649582     0.024347  15317.504916     0.019755     0.000000 
17658.225930     3.651775     0.025475  14765.703939     0.019750     0.000000 
17668.820860     3.653969     0.026874  14203.701682     0.019746     0.000000 
17679.422150     3.656165     0.025534  15330.138449     0.019741     0.000000 
17690.029810     3.658362     0.022251  16918.063668     0.019737     0.000000 
17700.643820     3.660560     0.020431  17172.010988     0.019734     0.000000 
17711.264210     3.662760     0.016083  21318.957263     0.019730     0.000000 
17721.890970     3.664961     0.017047  20632.266253     0.019727     0.000000 
17732.524100     3.667163     0.023496  16215.979401     0.019725     0.000000 
17743.163620     3.669367     0.025870  15424.489744     0.019723     0.000000 
17753.809520     3.671571     0.024679  16161.847764     0.019721     0.000000 
17764.461800     3.673778     0.025330  15014.030013     0.019719     0.000000 
17775.120480     3.675985     0.022174  16460.012604     0.019718     0.000000 
17785.785550     3.678194     0.019578  18235.374452     0.019717     0.000000 
17796.457020     3.680404     0.018186  18815.060772     0.019716     0.000000 
17807.134900     3.682616     0.022363  15788.181188     0.019715     0.000000 
17817.819180     3.684829     0.025828  14338.862886     0.019715     0.000000 
17828.509870     3.687043     0.020264  16587.240061     0.019712     0.000000 
17839.206980     3.689259     0.015729  19391.040680     0.019704     0.000000 
17849.910500     3.691475     0.012205  22964.425732     0.019695     0.000000 
17860.620450     3.693694     0.017063  18847.466108     0.019691     0.000000 
17871.336820     3.695913     0.019520  16003.214979     0.019689     0.000000 
17882.059620     3.698134     0.018769  16678.062058     0.019689     0.000000 
17892.788860     3.700356     0.019047  16480.727416     0.019689     0.000000 
17903.524530     3.702580     0.017470  17245.333246     0.019691     0.000000 
17914.266640     3.704805     0.017858  16270.217423     0.019693     0.000000 
17925.015200     3.707031     0.016737  16119.072992     0.019695     0.000000 
17935.770210     3.709259     0.028525  12108.094119     0.019698     0.000000 
17946.531680     3.711488     0.030971  12722.772893     0.019701     0.000000 
17957.299590     3.713718     0.031755  12293.063157     0.019704     0.000000 
17968.073970     3.715949     0.024517  14532.909184     0.019708     0.000000 
17978.854820     3.718182     0.020112  16062.045764     0.019712     0.000000 
17989.642130     3.720417     0.018306  17098.171581     0.019716     0.000000 
18000.435920     3.722652     0.014515  20349.804759     0.019720     0.000000 
18011.236180     3.724889     0.012826  20396.914273     0.019725     0.000000 
18022.042920     3.727128     0.011414  21394.236383     0.019730     0.000000 
18032.856150     3.729367     0.019377  16593.394302     0.019735     0.000000 
18043.675860     3.731608     0.027771  12861.083016     0.019740     0.000000 
18054.502070     3.733851     0.029836  12196.940607     0.019746     0.000000 
18065.334770     3.736094     0.020253  16424.171266     0.019751     0.000000 
18076.173970     3.738339     0.023349  14604.725070     0.019757     0.000000 
18087.019670     3.740586     0.029229  12336.630491     0.019763     0.000000 
18097.871880     3.742834     0.025444  12610.807077     0.019769     0.000000 
18108.730610     3.745083     0.018614  15240.675863     0.019776     0.000000 
18119.595850     3.747333     0.013826  18835.465866     0.019782     0.000000 
18130.467600     3.749585     0.014151  18842.550829     0.019789     0.000000 
18141.345880     3.751838     0.016201  18085.502606     0.019796     0.000000 
18152.230690     3.754093     0.018650  16467.490793     0.019803     0.000000 
18163.122030     3.756349     0.018376  14840.411433     0.019810     0.000000 
18174.019900     3.758606     0.020924  13466.556788     0.019818     0.000000 
18184.924310     3.760865     0.016077  15255.663721     0.019825     0.000000 
18195.835270     3.763125     0.014842  17045.663123     0.019833     0.000000 
18206.752770     3.765386     0.015139  17994.060323     0.019841     0.000000 
18217.676820     3.767649     0.017669  15359.296834     0.019849     0.000000 
18228.607430     3.769913     0.016086  15348.414497     0.019857     0.000000 
18239.544590     3.772178     0.018040  14320.165814     0.019865     0.000000 
18250.488320     3.774445     0.015017  16731.043791     0.019873     0.000000 
18261.438610     3.776713     0.017724  14912.117548     0.019882     0.000000 
18272.395480     3.778982     0.019150  14275.407657     0.019891     0.000000 
18283.358910     3.781253     0.019039  14804.716145     0.019899     0.000000 
18294.328930     3.783526     0.016704  15976.000403     0.019908     0.000000 
18305.305530     3.785799     0.024486  12961.194004     0.019917     0.000000 
18316.288710     3.788074     0.014605  19837.780908     0.019926     0.000000 
18327.278480     3.790351     0.020329  15382.240865     0.019935     0.000000 
18338.274850     3.792628     0.023138  13802.092497     0.019945     0.000000 
18349.277810     3.794907     0.016418  15507.232431     0.019954     0.000000 
18360.287380     3.797188     0.016025  16108.313832     0.019963     0.000000 
18371.303550     3.799470     0.023115  13297.698618     0.019973     0.000000 
18382.326340     3.801753     0.025272  12186.978712     0.019983     0.000000 
18393.355730     3.804037     0.021095  13184.583376     0.019993     0.000000 
18404.391740     3.806323     0.022230  13433.768133     0.020003     0.000000 
18415.434380     3.808611     0.015008  16705.277089     0.020013     0.000000 
18426.483640     3.810899     0.021990  14765.811594     0.020024     0.000000 
18437.539530     3.813189     0.022735  15138.872265     0.020035     0.000000 
18448.602050     3.815481     0.017588  16783.321661     0.020046     0.000000 
18459.671220     3.817774     0.014198  17124.539251     0.020060     0.000000 
18470.747020     3.820068     0.021063  14093.269153     0.020076     0.000000 
18481.829470     3.822364     0.029487  11483.093913     0.020100     0.000000 
18492.918560     3.824661     0.022693  13103.270924     0.020140     0.000000 
18504.014310     3.826959     0.025062  11716.604616     0.020206     0.000000 
18515.116720     3.829259     0.025447  12089.781976     0.020316     0.000000 
18526.225790     3.831560     0.027710  11811.560601     0.020486     0.000000 
18537.341530     3.833862     0.022284  13202.981458     0.020725     0.000000 
18548.463930     3.836166     0.017243  15214.031051     0.021025     0.000000 
18559.593010     3.838472     0.018969  14735.678298     0.021353     0.000000 
18570.728770     3.840778     0.025691  11793.430092     0.021652     0.000000 
18581.871210     3.843086     0.021891  12743.261685     0.021859     0.000000 
18593.020330     3.845396     0.012121  18647.454645     0.021926     0.000000 
18604.176140     3.847707     0.020048  13477.095792     0.021844     0.000000 
18615.338650     3.850019     0.026336  11446.512080     0.021645     0.000000 
18626.507850     3.852332     0.023231  12339.618145     0.021381     0.000000 
18637.683750     3.854647     0.024397  12379.024875     0.021108     0.000000 
18648.866360     3.856964     0.021654  14003.520888     0.020864     0.000000 
18660.055680     3.859282     0.020302  13617.619555     0.020669     0.000000 
18671.251720     3.861601     0.017369  14614.896672     0.020525     0.000000 
18682.454470     3.863921     0.021213  12802.968552     0.020426     0.000000 
18693.663940     3.866243     0.019776  13689.539910     0.020362     0.000000 
18704.880140     3.868567     0.027796  10606.242198     0.020321     0.000000 
18716.103070     3.870892     0.021534  11479.821432     0.020295     0.000000 
18727.332730     3.873218     0.020719  13161.420862     0.020280     0.000000 
18738.569130     3.875545     0.020148  13042.257883     0.020272     0.000000 
18749.812270     3.877874     0.014393  14878.595008     0.020268     0.000000 
18761.062160     3.880205     0.018538  13319.192698     0.020266     0.000000 
18772.318800     3.882537     0.018544  14331.070851     0.020266     0.000000 
18783.582190     3.884870     0.019130  14213.016590     0.020267     0.000000 
18794.852340     3.887204     0.021342  13306.689090     0.020268     0.000000 
18806.129250     3.889540     0.023794  12778.839089     0.020269     0.000000 
18817.412920     3.891878     0.024094  11947.667438     0.020271     0.000000 
18828.703370     3.894217     0.030256  9997.060648     0.020272     0.000000 
18840.000590     3.896557     0.030701  9856.366059     0.020273     0.000000 
18851.304590     3.898899     0.024982  11347.400908     0.020274     0.000000 
18862.615380     3.901242     0.021607  12008.705087     0.020275     0.000000 
18873.932950     3.903586     0.022827  12288.430328     0.020275     0.000000 
18885.257310     3.905932     0.021082  11980.645349     0.020275     0.000000 
18896.588460     3.908279     0.020709  12423.050395     0.020274     0.000000 
18907.926410     3.910628     0.022642  11106.364485     0.020273     0.000000 
18919.271170     3.912978     0.019700  11661.025782     0.020271     0.000000 
18930.622730     3.915330     0.025713  10041.347783     0.020269     0.000000 
18941.981110     3.917682     0.023809  11145.279020     0.020266     0.000000 
18953.346290     3.920037     0.013323  16127.753623     0.020263     0.000000 
18964.718300     3.922393     0.013596  15528.805825     0.020259     0.000000 
18976.097130     3.924750     0.016996  13930.759499     0.020254     0.000000 
18987.482790     3.927108     0.014779  15294.819010     0.020249     0.000000 
18998.875280     3.929468     0.015052  17068.073379     0.020244     0.000000 
19010.274610     3.931830     0.018120  15184.424411     0.020237     0.000000 
19021.680770     3.934193     0.021218  12345.651578     0.020230     0.000000 
19033.093780     3.936557     0.020923  11425.770354     0.020222     0.000000 
19044.513640     3.938923     0.012822  14849.961631     0.020214     0.000000 
19055.940340     3.941290     0.014710  15246.096055     0.020204     0.000000 
19067.373910     3.943658     0.024542  11223.438806     0.020194     0.000000 
19078.814330     3.946028     0.024642  10616.998614     0.020184     0.000000 
19090.261620     3.948400     0.015641  12748.873830     0.020172     0.000000 
19101.715780     3.950773     0.018156  12616.190233     0.020159     0.000000 
19113.176810     3.953147     0.020169  13106.481354     0.020146     0.000000 
19124.644710     3.955523     0.021418  12777.048017     0.020132     0.000000 
19136.119500     3.957900     0.012698  16438.535893     0.020117     0.000000 
19147.601170     3.960278     0.014973  15022.974927     0.020101     0.000000 
19159.089730     3.962658     0.025718  10489.787692     0.020084     0.000000 
19170.585190     3.965040     0.023683  10914.587433     0.020066     0.000000 
19182.087540     3.967423     0.021155  10732.892511     0.020047     0.000000 
19193.596790     3.969807     0.015982  12189.535331     0.020027     0.000000 
19205.112950     3.972193     0.013576  14186.856522     0.020006     0.000000 
19216.636020     3.974580     0.017699  12718.124545     0.019983     0.000000 
19228.166000     3.976968     0.027298  9658.617000     0.019960     0.000000 
19239.702900     3.979358     0.029681  9505.731455     0.019936     0.000000 
19251.246720     3.981750     0.023715  11413.128016     0.019910     0.000000 
19262.797470     3.984143     0.021074  11952.056620     0.019883     0.000000 
19274.355150     3.986537     0.018323  12756.909965     0.019856     0.000000 
19285.919760     3.988933     0.014374  14433.454660     0.019826     0.000000 
19297.491310     3.991330     0.010702  17106.983867     0.019796     0.000000 
19309.069810     3.993729     0.016260  14055.166821     0.019764     0.000000 
19320.655250     3.996129     0.018190  12689.573120     0.019731     0.000000 
19332.247640     3.998530     0.015228  12680.315320     0.019697     0.000000 
19343.846990     4.000933     0.021470  9623.553202     0.019661     0.000000 
19355.453300     4.003338     0.015979  11920.445923     0.019624     0.000000 
19367.066570     4.005744     0.020461  10411.563251     0.019585     0.000000 
19378.686810     4.008151     0.023276  9274.915380     0.019545     0.000000 
19390.314020     4.010560     0.026611  8100.409876     0.019504     0.000000 
19401.948210     4.012970     0.030698  7318.152275     0.019461     0.000000 
19413.589380     4.015382     0.032258  7121.630307     0.019416     0.000000 
19425.237530     4.017795     0.024414  8580.886895     0.019370     0.000000 
19436.892680     4.020210     0.027712  8155.293449     0.019322     0.000000 
19448.554810     4.022626     0.023526  9014.439198     0.019272     0.000000 
19460.223940     4.025043     0.019652  10249.119989     0.019221     0.000000 
19471.900080     4.027462     0.013462  11745.217762     0.019168     0.000000 
19483.583220     4.029883     0.012520  11333.368000     0.019113     0.000000 
19495.273370     4.032305     0.017226  9635.535158     0.019057     0.000000 
19506.970530     4.034728     0.008050  13291.352478     0.018998     0.000000 
19518.674710     4.037153     0.010991  11368.462826     0.018938     0.000000 
19530.385920     4.039579     0.022291  8969.537499     0.018876     0.000000 
19542.104150     4.042007     0.019598  9354.963325     0.018811     0.000000 
19553.829410     4.044436     0.015128  11073.617283     0.018745     0.000000 
19565.561710     4.046867     0.017544  10113.924255     0.018677     0.000000 
19577.301050     4.049299     0.031951  6669.769036     0.018607     0.000000 
19589.047430     4.051732     0.023166  8159.920494     0.018534     0.000000 
19600.800860     4.054167     0.026019  7400.183176     0.018460     0.000000 
19612.561340     4.056604     0.024082  7581.662909     0.018383     0.000000 
19624.328870     4.059042     0.013502  9881.346450     0.018304     0.000000 
19636.103470     4.061481     0.007207  10730.802399     0.018223     0.000000 
19647.885130     4.063922     0.007463  10920.108475     0.018139     0.000000 
19659.673860     4.066364     0.021319  7102.569111     0.018051     0.000000 
19671.469670     4.068808     0.025136  6261.103141     0.017961     0.000000 
19683.272550     4.071254     0.026748  6347.254363     0.017868     0.000000 
19695.082510     4.073700     0.021011  6645.086086     0.017773     0.000000 
19706.899560     4.076149     0.015631  6855.868027     0.017676     0.000000 
19718.723700     4.078598     0.005815  9662.491032     0.017577     0.000000 
19730.554940     4.081050     0.004727  10562.728204     0.017476     0.000000 
19742.393270     4.083502     0.017884  6820.221905     0.017372     0.000000 
19754.238710     4.085956     0.032870  4656.095022     0.017265     0.000000 
19766.091250     4.088412     0.020752  6447.955508     0.017156     0.000000 
19777.950900     4.090869     0.017701  7321.509004     0.017044     0.000000 
19789.817680     4.093328     0.026310  5852.335444     0.016929     0.000000 
19801.691570     4.095788     0.027934  5813.321423     0.016811     0.000000 
19813.572580     4.098249     0.029019  5806.820155     0.016690     0.000000 
19825.460720     4.100712     0.024250  6006.329884     0.016566     0.000000 
19837.356000     4.103177     0.032628  4352.124354     0.016439     0.000000 
19849.258410     4.105643     0.032214  4147.680692     0.016309     0.000000 
19861.167970     4.108110     0.029843  3870.819036     0.016176     0.000000 
19873.084670     4.110579     0.017121  5009.967848     0.016040     0.000000 
#######	End powder diffraction data	#######
