#######	Begin powder crystal structure	#######
data_Arsenolite
_pd_block_id	Arsenolite
_pd_block_diffractogram_id	PRL120865-120881_tt35_tof.xye
_pd_phase_name
;Arsenolite
;
_cell_length_a    10.652(5)
_cell_length_b    10.652(5)
_cell_length_c    10.652(5)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume 1208.5(17)
_cell_measurement_temperature	295(1)
_diffrn_ambient_temperature	295(1)
_cell_measurement_pressure	1.96E6(2)
_diffrn_ambient_pressure	1.96E6(2)
_exptl_crystal_density_diffrn	4.350(6)
_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 0.256(8) 0.256(8) 0.256(8) 1 0.5
O1 O-2  48 0.375 0.375 0.243(10) 1 0.5
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        1.79(11) 1_555   1_555
	As1       O1        1.79(11) 1_555  33_555
	As1       O1        1.79(11) 1_555  25_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         67(7) 33_555 1_555   1_555
	As1       O1        As1        171(9) 99_665 1_555   1_555

#######	End powder crystal structure	#######


#######	Begin powder crystal structure	#######
data_ArsenoliteDeuteriumInclusionComp
_pd_block_id	ArsenoliteDeuteriumInclusionComp
_pd_block_diffractogram_id	PRL120865-120881_tt35_tof.xye
_pd_phase_name
;ArsenoliteDeuteriumInclusionComp
;
_cell_length_a    11.0824(6)
_cell_length_b    11.0824(6)
_cell_length_c    11.0824(6)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume 1361.1(2)
_cell_measurement_temperature	295(1)
_diffrn_ambient_temperature	295(1)
_cell_measurement_pressure	1.96E6(2)
_diffrn_ambient_pressure	1.96E6(2)
_exptl_crystal_density_diffrn	3.9012(6)
_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 0.2686(4) 0.2686(4) 0.2686(4) 1 0.76(12)
O1 O-2  48 0.375 0.375 0.2080(6) 1 0.76(12)
D1 D  32 0.0207(7) 0.0207(7) 0.0207(7) 1 6.6(3)
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        1.798(5) 1_555   1_555
	D1        D1        0.80(3) 1_555   2_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         93.5(4) 33_555 1_555   1_555
	As1       O1        As1        136.1(6) 99_665 1_555   1_555

#######	End powder crystal structure	#######


#######	Begin powder crystal structure	#######
data_Cu
_pd_block_id	Cu
_pd_block_diffractogram_id	PRL120865-120881_tt35_tof.xye
_pd_phase_name
;Cu
;
_cell_length_a    3.59150(18)
_cell_length_b    3.59150(18)
_cell_length_c    3.59150(18)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume 46.326(7)
_cell_measurement_temperature	295(1)
_diffrn_ambient_temperature	295(1)
_cell_measurement_pressure	1.96E6(2)
_diffrn_ambient_pressure	1.96E6(2)
_exptl_crystal_density_diffrn	9.1111(14)
_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 0.5
#######	End powder crystal structure	#######


#######	Begin powder crystal structure	#######
data_BeCu-bcc1
_pd_block_id	BeCu-bcc1
_pd_block_diffractogram_id	PRL120865-120881_tt35_tof.xye
_pd_phase_name
;BeCu-bcc1
;
_cell_length_a    2.689(7)
_cell_length_b    2.689(7)
_cell_length_c    2.689(7)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume 19.44(15)
_cell_measurement_temperature	295(1)
_diffrn_ambient_temperature	295(1)
_cell_measurement_pressure	1.96E6(2)
_diffrn_ambient_pressure	1.96E6(2)
_exptl_crystal_density_diffrn	10.86(9)
_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_BeCu-bcc2
_pd_block_id	BeCu-bcc2
_pd_block_diffractogram_id	PRL120865-120881_tt35_tof.xye
_pd_phase_name
;BeCu-bcc2
;
_cell_length_a    2.647(7)
_cell_length_b    2.647(7)
_cell_length_c    2.647(7)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume 18.55(14)
_cell_measurement_temperature	295(1)
_diffrn_ambient_temperature	295(1)
_cell_measurement_pressure	1.96E6(2)
_diffrn_ambient_pressure	1.96E6(2)
_exptl_crystal_density_diffrn	11.38(9)
_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	PRL120865-120881_tt35_tof.xye
_pd_phase_name
;Pb
;
_cell_length_a    4.8829(6)
_cell_length_b    4.8829(6)
_cell_length_c    4.8829(6)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume 116.42(4)
_cell_measurement_temperature	295(1)
_diffrn_ambient_temperature	295(1)
_cell_measurement_pressure	1.96E6(2)
_diffrn_ambient_pressure	1.96E6(2)
_exptl_crystal_density_diffrn	11.822(4)
_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 0.5

#######	End powder crystal structure	#######


#######	Begin powder crystal structure	#######
data_Alumina
_pd_block_id	Alumina
_pd_block_diffractogram_id	PRL120865-120881_tt35_tof.xye
_pd_phase_name
;Alumina
;
_cell_length_a    4.7316(5)
_cell_length_b    4.7316(5)
_cell_length_c    12.986(3)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 120
_cell_volume 251.79(7)
_cell_measurement_temperature	295(1)
_diffrn_ambient_temperature	295(1)
_cell_measurement_pressure	1.96E6(2)
_diffrn_ambient_pressure	1.96E6(2)
_exptl_crystal_density_diffrn	4.0346(12)
_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 0.3485(6) 1 1
O1 O  18 0.3059(8) 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        1.869(4) 1_555  34_456
	Al1       O1        1.931(6) 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        Al1       O1         99.4(3) 26_556 1_555  34_456
	O1        Al1       O1         91.35(11)  1_555 1_555  29_565
	O1        Al1       O1         86.87(7)  1_555 1_555  26_556
	O1        Al1       O1         80.9(3)  6_555 1_555   1_555
	O1        Al1       O1         86.87(7)  6_555 1_555  29_565
#######	End powder crystal structure	#######


#######	Begin powder crystal structure	#######
data_Zirconia
_pd_block_id	Zirconia
_pd_block_diffractogram_id	PRL120865-120881_tt35_tof.xye
_pd_phase_name
;Zirconia
;
_cell_length_a    3.634(2)
_cell_length_b    3.634(2)
_cell_length_c    5.037(5)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume 66.51(11)
_cell_measurement_temperature	295(1)
_diffrn_ambient_temperature	295(1)
_cell_measurement_pressure	1.96E6(2)
_diffrn_ambient_pressure	1.96E6(2)
_exptl_crystal_density_diffrn	6.153(10)
_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 0.5
O1 O   4 0 0.5 0.66831 1 0.5
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
	Zr1       O1        2.0049(11) 1_555   3_555
	Zr1       O1        2.4682(14) 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         100.30(2)  7_544 1_555   3_555
	O1        Zr1       O1         129.97(5)  7_554 1_555   7_544
	
#######	End powder crystal structure	#######


#######	Begin powder diffraction data	#######
data_PRL120865-120881_tt35_tof.xye
_pd_block_id	PRL120865-120881_tt35_tof.xye
_pd_calc_method	Rietveld
_diffrn_radiation_probe	neutron
_pd_meas_scan_method	tof
_diffrn_ambient_temperature	295(1)
_diffrn_ambient_pressure	1.96E6(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  3.3595322
r_exp  2.0671722
r_p  2.76645776
r_wp_dash  12.1585968
r_p_dash  13.1170889
r_exp_dash  7.48137293
weighted_Durbin_Watson  0.152777387
gof  1.62518256

'iters 0
do_errors

'#define long_frame


'Things to change
'prm_with_error !Temp 295_1
prm !Temp 295_1
macro run_number {120865-120881} '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;
       " %11.5f  " = X / difc;
		 " %11.5f  " = Yobs;
		 " %11.5f  " = SigmaYobs;
       " %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  4.88286`_0.00057
'{{{'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;:  1.95851`_0.01825 '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  10.65158`_0.00499
prm Asx  0.25631`_0.00789
prm Oz  0.24349`_0.00979
prm lp_sampleH2  11.08235`_0.00055
prm AsxH2  0.26861`_0.00039
prm OzH2  0.20795`_0.00059
prm Biso  0.75577`_0.12398
prm Dx  0.02073`_0.00072
'prm D_U11  0.05802_0.00629
'prm D_U12 -0.02121_0.00475
'prm !OccCu  0.91124_35043.37210_LIMIT_MIN_0.9 min 0.9 max 1
prm !OccCu  1
'===============================================================================
prm !DD_BondLength = lp_sampleH2*(3^(1/2))*Dx*2;:  0.79583`_0.02768 'Angstrom
prm !AsO_BondLength = (2*(AsxH2-3/8)^2+(AsxH2-OzH2)^2)^(1/2)*lp_sampleH2;:  1.79785`_0.00469 'Angstrom
prm !AsO_BondLengthA = (2*(Asx-3/8)^2+(Asx-Oz)^2)^(1/2)*lp_sample;:  1.79311`_0.11243 'Angstrom
'===============================================================================

xdd file_standardframe xye_format

'{{{	 Sample Rietveld short frame rigid body
	start_X 2000
	'exclude 9000 9400
	bkg @   0.0699111156`_0.000192805501 -0.0782772736`_0.000302119723  0.0463212027`_0.000271904482 -0.0208082523`_0.000235286456  0.011407377`_0.000217041181 -0.00596761415`_0.000197642387  0.00343297881`_0.000181553092  0.000325051949`_0.000169910577  0.000583918637`_0.000150870448
	
	
	str
		phase_name "Arsenolite"
		space_group "Fd-3m:2"
		scale  @  1.34159652e-006`_2.88e-007_LIMIT_MIN_1e-015
		Cubic(=lp_sample;)      
		volume  1208.487`_1.697
		site As1    x   =Asx; y  =Asx; z   =Asx; occ As+3 1          beq .5    
		site O1     x =3/8;         y =3/8;         z   =Oz; occ O-2  1          beq .5
		Distance_Restrain(As1 O1, 1.80, 1.79311`_0.11243, 0.002, 1)
		TOF_PV(!pv1sampA,  297.24189_254.25095_LIMIT_MIN_0.0001 ,!pv2sampA,  0, difc)
		Rietveld_Tics_dspacing(clamp2_120865-120881transformedD2_111CuBebcc_arsenolite.tcs, 500, 580)
		local CIF_PHASE_ID  1.00000`
		
	str
		phase_name "ArsenoliteDeuteriumInclusionComp"
		space_group "Fd-3m:2"
		scale  @  5.11787227e-005`_1.56e-006
		Cubic(=lp_sampleH2;)      
		volume  1361.117`_0.203
		site As1    x   =AsxH2; y  =AsxH2; z   =AsxH2; occ As+3 1          beq =Biso;
		site O1     x =3/8;         y =3/8;         z   =OzH2; occ O-2  1          beq =Biso;
		site D1		x =Dx; y = Dx; z = Dx; occ D 1		beq @  6.62907`_0.34772
		'site D1		x =Dx; y = Dx; z = Dx; occ D 1		ADPs { =D_U11; =D_U11; =D_U11; =D_U12; =D_U12; =D_U12;}
		'Distance_Restrain(As1 O1, 1.80, 1.80572_0.00498, 0.005, 1)
		Distance_Restrain(D1 D1 1, 0.74, 0.79583`_0.02768, 0.005, 1)
		TOF_PV(pv1samp,  1069.73132`_17.27103 ,pv2samp,  0.411300539`_0.0462998035, difc)
		
		PO_Spherical_Harmonics(shArseno, 8 load sh_Cij_prm {
		   k00   !shArseno_c00  1.00000
			k41   shArseno_c41   0.63169`_0.04044
			k61   shArseno_c61  -0.80282`_0.03860
			k81   shArseno_c81  -0.26591`_0.02411
			}  )
			
		'Out_CIF_STR(clamp2_120859-120881transformed.cif)
		'Out_CIF_ADPs(clamp2_120859-120881transformed.cif)
		'Out_CIF_Bonds_Angles(clamp2_120859-120881transformed.cif)
		'Get(number_of_parameters)
		'Get(refine_ls_shift_on_su_max)
		'Get(weighting)
		'xdd_out file append load out_record out_fmt out_eqn
		'{
		'" %9.0f" = Xi;
		'" %11.5f" = X;
		'" %11.5f" = Ycalc;
		'" %11.5f" = Yobs;
		'" %11.5fν" = Get(weighting);
		'}
		Rietveld_Tics_dspacing(clamp2_120865-120881transformedD2_111CuBebcc_incl.tcs, 400, 480)
		local CIF_PHASE_ID  2.00000`
		
	str
		phase_name "Cu"
		space_group "Fm-3m"
		scale  @  0.263811604`_0.007233
		Cubic(@  3.591498`_0.000183)   
		volume  46.326`_0.007
		
		site Cu1    x =0;           y =0;           z =0;           occ Cu =OccCu;       beq  0.5
		TOF_PV(@,  1399.39842`_21.27354 ,@,  0.829825909`_0.0309909485_LIMIT_MAX_1, difc)	
		local !two_theta 90
		local !Lf 13.2
		local mu  0.56339`_0.00841 min 0
		Abs_Lobanov
		PO_Spherical_Harmonics(shBeCu, 8 load sh_Cij_prm {
			k00   !shCu_c00  1.00000
			k41   shCu_c41  -0.03483`_0.01854
			k61   shCu_c61  -0.38557`_0.01408
			k81   shCu_c81   0.55906`_0.01269
			} )
		Rietveld_Tics_dspacing(clamp2_120865-120881transformedD2_111CuBebcc_Cu.tcs, 300, 380)
		local CIF_PHASE_ID  3.00000`
	
		
	str
		phase_name "BeCu-bcc1"
		space_group "Im-3m"
		scale   @  0.0242836656`_0.00474
		Cubic( @  2.688639`_0.007133)   
		volume  19.436`_0.155
		
		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(@,  2252.50237`_392.45446 ,@,  0.79578692`_0.302514084_LIMIT_MAX_1, difc)	
		Rietveld_Tics_dspacing(clamp2_120865-120881transformedD2_111CuBebcc_CuBe-bcc1.tcs, 300, 380)	
		local CIF_PHASE_ID  4.00000`
		
	str
		phase_name "BeCu-bcc2"
		space_group "Im-3m"
		scale  @  0.00813429422`_0.004454
		Cubic( @  2.647193`_0.006715)   
		volume  18.551`_0.141
		
		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(@,  1667.88462`_424.95829 ,@,  6.56978435e-016`_0.842006539_LIMIT_MIN_0, difc)	
		Rietveld_Tics_dspacing(clamp2_120865-120881transformedD2_111CuBebcc_CuBe-bcc2.tcs, 300, 380)
		local CIF_PHASE_ID  5.00000`
		
	str                     
		phase_name "Pb"
		space_group "Fm-3m" 
		scale @   0.000630330023`_3.308e-005
		Cubic(=Pb_a;) 
		volume Pb_vol  116.419`_0.040 '99.383
		site Pb x  0.00  y 0.00  z 0.00 occ Pb 1 beq 0.5
		TOF_PV(@,  396.84996`_88.14900_LIMIT_MIN_0.0001 ,@ ,  0.976296637`_0.276700242_LIMIT_MIN_0, difc) 
		Rietveld_Tics_dspacing(clamp2_120865-120881transformedD2_111CuBebcc_Pb.tcs, 200, 280)
		local CIF_PHASE_ID  6.00000`


	
	'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  @  0.00207278787`_3.389e-005
		Hexagonal( @  4.731640`_0.000496, @  12.986167`_0.002660)
		'site Al1  x 0.0  y 0.0  z   0.35093_0.00021 occ Al 1 beq 1.0
		'site O1  x   0.30589_0.00031 y 0.0  z 0.25  occ O 1 beq 1.0
		site Al1  x 0.0  y 0.0  z  @   0.34847`_0.00063 occ Al 1 beq 1.0
		site O1  x @  0.30589`_0.00083 y 0.0  z 0.25  occ O 1 beq 1.0
		TOF_PV(@, 1363.28048`_13.01854,@, 0.230871959`_0.0334528641, difc) 
		PO_Spherical_Harmonics(shAl2O3, 6 load sh_Cij_prm {
			y00   !shAl2O3_c00  1.00000
			y20   shAl2O3_c20  -0.37253`_0.02523
			y40   shAl2O3_c40  -0.44905`_0.04601
			y43m  shAl2O3_c43m -0.03614`_0.05331
			y60   shAl2O3_c60   0.45827`_0.04461
			y63m  shAl2O3_c63m -0.09040`_0.14962
			y66p  shAl2O3_c66p  0.07109`_0.03631
			} ) 
		'Stephens_trigonal_high(!eta, 0.50000_0.00475_LIMIT_MIN_0 min 0 max 1,!s400, 0.00000_1.62317_LIMIT_MIN_0 min 0,!s004, 0.00000_0.29838_LIMIT_MIN_0 min 0,!s202, 0_1.42969_LIMIT_MIN_0 min 0,!s211, 0_1.07977_LIMIT_MIN_0 min 0)
		'I tried refining this model of aniosotropic line broadening, but could not refine it - negative FWHM
		'Tried spherical harmonics instead; I could refine it once only; later I'm getting negative FWHM;
		'it looks like the positioni of the peak is wrong
		'or try the other option from TechRef
		'This input sequence uses spherical_harmonics_hkl for describing anisotropic peak
		'asymmetry using the exp_conv_const convolution:
		spherical_harmonics_hkl sh
			sh_order  4 load sh_Cij_prm {
			y00   !sh_c00  1.00000
			y20   !sh_c20   0
			y40   !sh_c40   0
			y43m  sh_c43m -51.62036`_7.29917
			} 
			exp_conv_const = (sh-1) D_spacing;
		
		Rietveld_Tics_dspacing(clamp2_120865-120881transformedD2_111CuBebcc_alumina.tcs, 100, 180)
		local CIF_PHASE_ID  7.00000`
		
	str               
		phase_name Zirconia
		space_group "P42/nmc"                                                                      
		scale  @  0.0103664684`_0.0005254
		Tetragonal(  @  3.633762`_0.002193, @   5.036795`_0.005281)        
		site Zr1  x 0.0  y 0.0  z 0.0  occ Zr 1 beq 0.5
		site O1  x 0.0  y 0.5  z  0.66831 occ O 1 beq 0.5
		TOF_PV(@, 2848.46778`_120.44981,@, 0.480212078`_0.126248458_LIMIT_MIN_0, difc)
		Rietveld_Tics_dspacing(clamp2_120865-120881transformedD2_111CuBebcc_zirconia.tcs, 0, 80)
		local CIF_PHASE_ID  8.00000`
	

				
'}}}


'{{{ 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
''}}}


'{{{ 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)
'		TOF_x_axis_calibration(!t0, 0.70935_0.23944, !difc, 4842.31413_0.54357, difa,-1.95010_0.42857)		
		                          
	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  1960000.00000`
	local !t0  0.70935
	local !t1  4842.31413
	local !t2  -1.91405
	}
'}}}

'Output for plots

Rietveld_Plot_2th_dspacing(clamp2_120865-120881transformedD2_111CuBebcc.dat)
Out_pdCIF(clamp2_120865-120881transformedD2_111CuBebcc.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  57  58  59  60  61  62  63  64
Pb_a                   1:  100  -4  -8   7   1  -2   3  -1  -1   1  -0  -1   1   1  -0   1   3   3  -6   2  -1   2   1   2   1   0   1  -1  -1  -0  -1  -2   0   2  -1  -1   1  -2  -0  -1  -0   0   1  -2  -0   1  -1   7   3   1  -3   2  -2  -3   2  -4  -0   2  -3  -1  -2   2   2  -2
lp_sample              2:   -4 100  -2   2   2  -1   2  -2   0  -2   1  -0  -0  -0  -0   1  -1  -1  -1  -4   4   3  -1  -3  -1   2  -1  -0   1   1   0  -2   1   3  -2   3  -3   3   3   3   2   1   1  -4   2  -0   1  -2   1   1   0  -2  -0   1  -3  -0   1  -3   1  -1  -4   3   3  -3
Asx                    3:   -8  -2 100 -10  -0   0  -4   5  -4  -2  -2   2   2  -0   1  -1  -1  -7  14  -8   3  -6  -0   0   2  -1   7   4  -0   1   5  -1   1  -2  -4   2   1  -3   3   2   4   1 -10   1   2 -11   8  -8  -8  -6  13  12   6  -1   3  -6  -4   7   5   4   4  -9 -11   8
Oz                     4:    7   2 -10 100  -3  -3  10   6   6   2  -7   1   5  11  13   7   9   8 -17   4 -11  -1   5  10   1  -3  -1  -2   3  -4  -3   5  -3  -2  -2   2  -1  -0   1   2   2  -1   9  -1   0  18   1   7   8   4 -10  -0   4 -12  14  -9   3   3  -2  -1  -0   1   4  -2
lp_sampleH2            5:    1   2  -0  -3 100   6  -4  -1   0   1   1  -4  -3  -1   1   1  -5  -7   2  -1   8  -1  -5  -2  -1  -5  -4   0  -0   1   3  -3  -1   5   8  -0   3   8  -0   2  -0   1  -4   1  -3  -0  -0  -7  -3  -5   4  -8  -0   3  -5  10  -4   1   2 -12  -5   4   4 -10
AsxH2                  6:   -2  -1   0  -3   6 100 -45  17  -9  11  -2   0  -0   5   4  -9   6   3  -3  38   3  -2 -18  -5  -4 -16 -14  -3 -12  -1  -8  -2 -10  11  10   5  -8  23  -3   9   2 -10  -6   0  -1  14  -2   1  -7  -6  -4 -10  -5   7  -3  11 -10   1 -10  -2  -5   4  -4   5
OzH2                   7:    3   2  -4  10  -4 -45 100   3  21 -15  -6  -2  -8   3   5   6   3   9  -2 -23 -37  10  16   9   2   4  17  -8  10   6   1  -1  13  -3  -4   4  -3   1   5   4   3   1   5   1  -1  10   3   7  -7  33  -2   4  30 -17  17 -13   7  -1  18   3  -0   3   0  -1
Biso                   8:   -1  -2   5   6  -1  17   3 100  58  24 -42  21  -5  -6  19 -13  13   2   1  53 -55 -32  62  32  -6   1   2 -21  -2  -5   9   5  -7   4  -0   4  -4   5  -2   3   3  -9   1  -0   1  33 -18  16  -4  16 -23  -7  15 -22  28 -17   1   3  -7   6   1   1   6   2
Dx                     9:   -1   0  -4   6   0  -9  21  58 100   8 -23  13 -12  -3  14  -1  20  11  -4  36 -40 -17  44  -4  -2   1  -4 -14  -2  -7  13  12  -9  -9   4   5  -7  13  -3   6   2 -12   6  -1   2  27  -2  11 -21  12  -3 -11  16 -12  20  -3 -16   5 -10   8   7  -5   3   5
bkgf89808             10:    1  -2  -2   2   1  11 -15  24   8 100  25  45  49  43  47  33  35  19  -9  16 -13  -3 -13  -2   7 -27  -9  -7  -9 -26   7   2 -27  -3  -5   1  -0  -4   1  -0   2  -3 -12   2  -6   6 -11   3   2  -6 -13  -8 -17  -2   4   4  -1  -0 -18 -30   3  -3  13 -28
bkgf898a8             11:   -0   1  -2  -7   1  -2  -6 -42 -23  25 100  44  64  55  34  46  24  19  -1 -20  27  15 -24 -11  -1   2   4  13   7  33  -4  -5  27  13   2  -0  -1   2  -1   0  -0  -1   5  -1   3 -18   9  -1  -1  -8  13   4  -2   9 -13  13  -5   1   0   0  -3   1  -3   0
bkgf89948             12:   -1  -0   2   1  -4   0  -2  21  13  45  44 100  62  64  50  41  36  31   6  12  -9  -5  34  11  -6  25  -5 -11 -10 -24   0   3 -18 -12  -3  -2   1  -6  -1  -2  -2   3  15  -2   7   9   2   5  -5   9  -1   2   5  -4   8 -11   2   3   1  27   2  -1  -5  24
bkgf899e8             13:    1  -0   2   5  -3  -0  -8  -5 -12  49  64  62 100  73  64  49  48  29   3  -0   4   6  -3  -7  -0   8   1  -1  -1   5  -2  -2   7  -0 -11   0   0 -13   1  -2   2  -1   3  -0   1  -9  -2  -3   8  -5  -0  -0 -17   1  -2  -9   8   2 -12   3   1  -1   4  -2
bkgf89a88             14:    1  -0  -0  11  -1   5   3  -6  -3  43  55  64  73 100  65  70  43  41   2   4  -3   2  -6  -2   2  -3   2  -3  -3   9  -1  -1   7   6  -5   2  -2  -2  -0   1   2  -3   3  -0   0  -4   1   4  -4   0   1  -0  -1  -1   1  -4  -6   3  -8   3  -0  -0   1   0
bkgf89b28             15:   -0  -0   1  13   1   4   5  19  14  47  34  50  64  65 100  59  50  15  -4  11 -17  -9   8   9   1  -6   2  -8   1 -14   2   4 -12  -5   5  -2   2   3   1  -1  -2   4  -1  -0  -1  14  -5   2  -2   6  -8  -8  16  -6   8  -2  -5  -3  10 -17  -1   0   3 -13
bkgf89bc8             16:    1   1  -1   7   1  -9   6 -13  -1  33  46  41  49  70  59 100  54  48  -4 -13   8  13  -8  -5  -2   2   4   8  10  15   1  -1  13   5  -1   1  -1   1   2   1   2  -0   6  -1   3  -5   3  -3   2  -2   3  -4   0   1  -3   8   2  -2   3 -15  -1   0   4 -14
bkgf89c68             17:    3  -1  -1   9  -5   6   3  13  20  35  24  36  48  43  50  54 100  63  -2  14 -11  11  12  -7  -4  11 -12  -9 -18  -9   3  -0 -12   2 -13   3  -5  -9  -1   1   3  -9  17  -2   7   2   5  13 -13   2   2  -1 -15  -3   6  -1  -3   7 -28   9   4  -4   8   1
bkgf89d08             18:    3  -1  -7   8  -7   3   9   2  11  19  19  31  29  41  15  48  63 100   4  10 -13  17   2  -6   2   3  -3 -13  -8   3  -0  -0   6  -3 -15   0  -2 -16  -3  -2  -0  -6  18  -2   6  -2  -3  19  -9  11  -2   4 -14  -5   7  -3  -1  10 -29  34   3  -3   1  23
scaled70aa8_          19:   -6  -1  14 -17   2  -3  -2   1  -4  -9  -1   6   3   2  -4  -4  -2   4 100   2  -2  -9   3  -3  -1   5   3  -2  -3  -2   3  -3  -3   2   2  -3   1  -4  -6  -5  -4  -4   3  -0   4  -7 -11  -9   6  -5  -5   5 -13  10 -14  -3  19  -3  -2   6   8  -8  -1   5
shArseno_c41          20:    2  -4  -8   4  -1  38 -23  53  36  16 -20  12  -0   4  11 -13  14  10   2 100 -55 -43  34  36  -2  -3   4 -19 -10  -6   5  11  -2 -10   5   1  -3  10  -2   3  -1  -3   3   1  -1  40 -29  29  -6 -21 -24  -4  16 -21  30 -16 -10  -1 -11   5  -5   3   5   4
shArseno_c61          21:   -1   4   3 -11   8   3 -37 -55 -40 -13  27  -9   4  -3 -17   8 -11 -13  -2 -55 100  42 -32 -34  -3   4 -20  23   0   3  -3  -9  -6  14   1   5  -5  10   1   6   5  -7  -9   1  -3 -45  32 -32   3 -16  33   5 -39  32 -39  26  -4   2  -8  -8   6  -7  -4  -5
shArseno_c81          22:    2   3  -6  -1  -1  -2  10 -32 -17  -3  15  -5   6   2  -9  13  11  17  -9 -43  42 100 -26 -24   1   3 -12  12   0   4  -3  -7  -1  10  -7  -2   2 -12   1  -3  -1   3  -8   2  -6 -29  27 -23  -3  20  18   1 -19   4 -11  11  12   3  -4   3  -4   5  -0   2
scaled70c88_          23:    1  -1  -0   5  -5 -18  16  62  44 -13 -24  34  -3  -6   8  -8  12   2   3  34 -32 -26 100  53 -16  54   4  -7   1  -7   3   5  -2  -8  -4  -0  -1  -3   2  -0  -0   3  11  -1   4  27  -6   7  -4  29  -9   2  11 -20  24 -23  14   4  -1  19  -3   4   4  13
beqc67f50_            24:    2  -3   0  10  -2  -5   9  32  -4  -2 -11  11  -7  -2   9  -5  -7  -6  -3  36 -34 -24  53 100  -6   9  11  -2   9   1   2   2   6  -2   4   2  -2  11   8   5   2   9  10  -1   3  26 -17  19  11   1 -27   6  25 -28  27 -19   9  -2  14  -9 -15  13   7  -6
pv1samp               25:    1  -1   2   1  -1  -4   2  -6  -2   7  -1  -6  -0   2   1  -2  -4   2  -1  -2  -3   1 -16  -6 100 -60   2   1   4  -3   1   6  -2  -8  -5  -2   4 -12   0  -3  -1   2  -1   2  -3  -2   3  -1  -4   8   4   1   2  -1   3  -3  -1   1   0   1   7  -6  -1   2
pv2samp               26:    0   2  -1  -3  -5 -16   4   1   1 -27   2  25   8  -3  -6   2  11   3   5  -3   4   3  54   9 -60 100  -1   5  -6  -2  -4  -4   3  -3  -7  -2  -1  -5   4  -2  -1   7   6  -2   4   3   0  -6   3  11   2   1  -7  -5   2  -7  18   2  -1  19 -10  10   1  13
shCu_c41              27:    1  -1   7  -1  -4 -14  17   2  -4  -9   4  -5   1   2   2   4 -12  -3   3   4 -20 -12   4  11   2  -1 100 -33  31  31   0   2  39   4  -2  -1   3  -7  -1  -2  -0   0  -1   1  -1 -20 -10  17  23  -7   1   4  41 -13  10 -24   3  -0  22  -9  14 -12 -10   2
shCu_c61              28:   -1  -0   4  -2   0  -3  -8 -21 -14  -7  13 -11  -1  -3  -8   8  -9 -13  -2 -19  23  12  -7  -2   1   5 -33 100  20  15   5   6   1  -3  -9   9  -8   3   7   8   9  -5  -5  -0  -1   6  18 -23 -26   2  10   3 -21  11  -8  26  -4  -5  -3 -20  12  -3   4 -11
shCu_c81              29:   -1   1  -0   3  -0 -12  10  -2  -2  -9   7 -10  -1  -3   1  10 -18  -8  -3 -10   0   0   1   9   4  -6  31  20 100  40   1   4  46   1  -5   9  -6   4   8   8   9  -5   5  -1   2  -3   7  -4   9   2   4  -0  19  -1   1  -6   3  -3  16 -20  17 -11  -3 -10
scaled70e68_          30:   -0   1   1  -4   1  -1   6  -5  -7 -26  33 -24   5   9 -14  15  -9   3  -2  -6   3   4  -7   1  -3  -2  31  15  40 100  -4  -7  91  33  -2   6  -5   5   1   5   7 -10  -1   0  -0 -14  -7   1  12  -2   3  -1  12  -6  -2   5   5  -1   5  -6  -9   7   4 -13
a113b5988_            31:   -1   0   5  -3   3  -8   1   9  13   7  -4   0  -2  -1   2   1   3  -0   3   5  -3  -3   3   2   1  -4   0   5   1  -4 100   8  -7  -5   1   2  -3   4  -3   1  -1  -8  -2  -0   0   1   5  -1  -9  -9   2  -4   2 -13   5   6  -9   1  -6  -6   4  -8  21  -8
m698d84c0_82          32:   -2  -2  -1   5  -3  -2  -1   5  12   2  -5   3  -2  -1   4  -1  -0  -0  -3  11  -9  -7   5   2   6  -4   2   6   4  -7   8 100  -0 -73  -4   3  -1   2   9   4   2  11   0  -0   1   9   4  -2 -12  -3   4  -4  14  -6   8   5  -7 -17  13  -1   3  -2  -2   4
mu_12177656           33:    0   1   1  -3  -1 -10  13  -7  -9 -27  27 -18   7   7 -12  13 -12   6  -3  -2  -6  -1  -2   6  -2   3  39   1  46  91  -7  -0 100   7   1  -1   2  -1   2  -1   0   3   1   0  -0 -10 -10   3  18  -4   2  -1  25 -11   4  -4  11  -2  16   5 -14   9   2  -5
pv_lor11415390_       34:    2   3  -2  -2   5  11  -3   4  -9  -3  13 -12  -0   6  -5   5   2  -3   2 -10  14  10  -8  -2  -8  -3   4  -3   1  33  -5 -73   7 100  -1   7  -9   9  -5   6   8 -23  -0   0  -0 -14 -11  10  21   5 -12   2 -23   3 -12  -3   5  11 -21 -15  -9  10   8 -18
scaled70fd0_          35:   -1  -2  -4  -2   8  10  -4  -0   4  -5   2  -3 -11  -5   5  -1 -13 -15   2   5   1  -7  -4   4  -5  -7  -2  -9  -5  -2   1  -4   1  -1 100 -85  72 -27 -84 -79 -83   8  -1  -0   0   4   1   2  -0  -7   1  -2  14   0  -1   4  -7  -0   8 -19  -6   2   6 -12
a113b5f88_            36:   -1   3   2   2  -0   5   4   4   5   1  -0  -2   0   2  -2   1   3   0  -3   1   5  -2  -0   2  -2  -2  -1   9   9   6   2   3  -1   7 -85 100 -90  69  83  96  92 -31   1  -0   1   5  -1  -2  -0  -5  -3  -1  -9   1   0   4  -4  -1  -7   2  10  -3   2  -5
m698d84c0_83          37:    1  -3   1  -1   3  -8  -3  -4  -7  -0  -1   1   0  -2   2  -1  -5  -2   1  -3  -5   2  -1  -2   4  -1   3  -8  -6  -5  -3  -1   2  -9  72 -90 100 -78 -69 -86 -77  39  -2   0  -1  -5   0  -0   1   6   3   1  11  -1  -1  -3   5   0  13  -3 -15   7  -6   5
pv_lor114155d0_       38:   -2   3  -3  -0   8  23   1   5  13  -4   2  -6 -13  -2   3   1  -9 -16  -4  10  10 -12  -3  11 -12  -5  -7   3   4   5   4   2  -1   9 -27  69 -78 100  50  75  56 -29   1  -1   1  14  -3   2   1 -17  -7  -6   2   0  -1  11 -15   0  -3 -20  -2   4   7 -19
scaled71138_          39:   -0   3   3   1  -0  -3   5  -2  -3   1  -1  -1   1  -0   1   2  -1  -3  -6  -2   1   1   2   8   0   4  -1   7   8   1  -3   9   2  -5 -84  83 -69  50 100  85  79  25   1  -0   0   6  -5  -2   3   1  -6  -4   4  -3   0   4   2  -1   9  -5 -20  14 -10  -1
a113b6388_            40:   -1   3   2   2   2   9   4   3   6  -0   0  -2  -2   1  -1   1   1  -2  -5   3   6  -3  -0   5  -3  -2  -2   8   8   5   1   4  -1   6 -79  96 -86  75  85 100  90 -22   1  -0   1   7  -2  -1   0  -6  -4  -2  -6  -0   0   4  -5   0  -6  -0   3   1   1  -3
m698d84c0_84          41:   -0   2   4   2  -0   2   3   3   2   2  -0  -2   2   2  -2   2   3  -0  -4  -1   5  -1  -0   2  -1  -1  -0   9   9   7  -1   2   0   8 -83  92 -77  56  79  90 100 -33   1  -0   1   4  -3  -4   1  -3  -3  -2  -7   1  -0   4  -1  -1  -4  -0   6  -1  -1  -6
pv_lor11415810_       42:    0   1   1  -1   1 -10   1  -9 -12  -3  -1   3  -1  -3   4  -0  -9  -6  -4  -3  -7   3   3   9   2   7   0  -5  -5 -10  -8  11   3 -23   8 -31  39 -29  25 -22 -33 100  -2   1  -2   1  -5   2   4   7  -5  -3  22  -6  -0  -2   6   1  25  -8 -50  29 -23  13
scaled712a0_          43:    1   1 -10   9  -4  -6   5   1   6 -12   5  15   3   3  -1   6  17  18   3   3  -9  -8  11  10  -1   6  -1  -5   5  -1  -2   0   1  -0  -1   1  -2   1   1   1   1  -2 100 -17  46   8  -0  13   2  -2  -5  -7   9  -4   4 -11   1  -4   7   1  -2   5  12  -8
m698d84c0_85          44:   -2  -4   1  -1   1   0   1  -0  -1   2  -1  -2  -0  -0  -0  -1  -2  -2  -0   1   1   2  -1  -1   2  -2   1  -0  -1   0  -0  -0   0   0  -0  -0   0  -1  -0  -0  -0   1 -17 100 -91  -2   0  -1  -0   1   1  -2  -2  -0   0  -0   1   1  -1   1   0  -1  -2   2
pv_lor11415a50_       45:   -0   2   2   0  -3  -1  -1   1   2  -6   3   7   1   0  -1   3   7   6   4  -1  -3  -6   4   3  -3   4  -1  -1   2  -0   0   1  -0  -0   0   1  -1   1   0   1   1  -2  46 -91 100   3  -0   4  -0  -2  -2   2   4  -0  -0  -2  -1  -2   4  -1   0   1   5  -4
shAl2O3_c20           46:    1  -0 -11  18  -0  14  10  33  27   6 -18   9  -9  -4  14  -5   2  -2  -7  40 -45 -29  27  26  -2   3 -20   6  -3 -14   1   9 -10 -14   4   5  -5  14   6   7   4   1   8  -2   3 100 -40  17   9  21 -50 -13  13 -21  23  16  12  -1   5  -5 -13  16  12 -12
shAl2O3_c40           47:   -1   1   8   1  -0  -2   3 -18  -2 -11   9   2  -2   1  -5   3   5  -3 -11 -29  32  27  -6 -17   3   0 -10  18   7  -7   5   4 -10 -11   1  -1   0  -3  -5  -2  -3  -5  -0   0  -0 -40 100 -44 -64  -1  85  13  13  24 -14  -5 -20   7  -6   6  26 -27  -9  11
shAl2O3_c43m          48:    7  -2  -8   7  -7   1   7  16  11   3  -1   5  -3   4   2  -3  13  19  -9  29 -32 -23   7  19  -1  -6  17 -23  -4   1  -1  -2   3  10   2  -2  -0   2  -2  -1  -4   2  13  -1   4  17 -44 100  38  -9 -51   6   8 -16  16 -24 -37   9 -16  15  -9   6  -6  19
shAl2O3_c60           49:    3   1  -8   8  -3  -7  -7  -4 -21   2  -1  -5   8  -4  -2   2 -13  -9   6  -6   3  -3  -4  11  -4   3  23 -26   9  12  -9 -12  18  21  -0  -0   1   1   3   0   1   4   2  -0  -0   9 -64  38 100  -6 -71  -7 -26 -14  -2 -31  27   1  -0  -2 -23  22   5  -5
shAl2O3_c63m          50:    1   1  -6   4  -5  -6  33  16  12  -6  -8   9  -5   0   6  -2   2  11  -5 -21 -16  20  29   1   8  11  -7   2   2  -2  -9  -3  -4   5  -7  -5   6 -17   1  -6  -3   7  -2   1  -2  21  -1  -9  -6 100  -5  -4  -2  -9   7   1  35   4   2  13  -8  12  -0   9
shAl2O3_c66p          51:   -3   0  13 -10   4  -4  -2 -23  -3 -13  13  -1  -0   1  -8   3   2  -2  -5 -24  33  18  -9 -27   4   2   1  10   4   3   2   4   2 -12   1  -3   3  -7  -6  -4  -3  -5  -5   1  -2 -50  85 -51 -71  -5 100  12  12  27 -15   7 -18   2  -0   6  28 -31 -14  11
sh_c43m               52:    2  -2  12  -0  -8 -10   4  -7 -11  -8   4   2  -0  -0  -8  -4  -1   4   5  -4   5   1   2   6   1   1   4   3  -0  -1  -4  -4  -1   2  -2  -1   1  -6  -4  -2  -2  -3  -7  -2   2 -13  13   6  -7  -4  12 100  -4  13   1 -10  -1   9  -8  16  11 -15  -8  16
scaled71408_          53:   -2  -0   6   4  -0  -5  30  15  16 -17  -2   5 -17  -1  16   0 -15 -14 -13  16 -39 -19  11  25   2  -7  41 -21  19  12   2  14  25 -23  14  -9  11   2   4  -6  -7  22   9  -2   4  13  13   8 -26  -2  12  -4 100 -17  21   4 -25 -16  66 -16  -4  -1 -10  -6
a113b6b88_            54:   -3   1  -1 -12   3   7 -17 -22 -12  -2   9  -4   1  -1  -6   1  -3  -5  10 -21  32   4 -20 -28  -1  -5 -13  11  -1  -6 -13  -6 -11   3   0   1  -1   0  -3  -0   1  -6  -4  -0  -0 -21  24 -16 -14  -9  27  13 -17 100 -73   9 -11   3 -10  -0  29 -45 -26   6
c113b6c88_            55:    2  -3   3  14  -5  -3  17  28  20   4 -13   8  -2   1   8  -3   6   7 -14  30 -39 -11  24  27   3   2  10  -8   1  -2   5   8   4 -12  -1   0  -1  -1   0   0  -0  -0   4   0  -0  23 -14  16  -2   7 -15   1  21 -73 100 -12   2  -1   7   6  -4  10  10   3
zf8afc8_              56:   -4  -0  -6  -9  10  11 -13 -17  -3   4  13 -11  -9  -4  -2   8  -1  -3  -3 -16  26  11 -23 -19  -3  -7 -24  26  -6   5   6   5  -4  -3   4   4  -3  11   4   4   4  -2 -11  -0  -2  16  -5 -24 -31   1   7 -10   4   9 -12 100 -12  -7   7 -25   1  -0   6 -24
xf8b068_              57:   -0   1  -4   3  -4 -10   7   1 -16  -1  -5   2   8  -6  -5   2  -3  -1  19 -10  -4  12  14   9  -1  18   3  -4   3   5  -9  -7  11   5  -7  -4   5 -15   2  -5  -1   6   1   1  -1  12 -20 -37  27  35 -18  -1 -25 -11   2 -12 100  -7  10   5 -17  20  10  -4
m698d84c0_86          58:    2  -3   7   3   1   1  -1   3   5  -0   1   3   2   3  -3  -2   7  10  -3  -1   2   3   4  -2   1   2  -0  -5  -3  -1   1 -17  -2  11  -0  -1   0   0  -1   0  -1   1  -4   1  -2  -1   7   9   1   4   2   9 -16   3  -1  -7  -7 100 -55  15  -2   1 -16  22
pv_lor11415c90_       59:   -3   1   5  -2   2 -10  18  -7 -10 -18   0   1 -12  -8  10   3 -28 -29  -2 -11  -8  -4  -1  14   0  -1  22  -3  16   5  -6  13  16 -21   8  -7  13  -3   9  -6  -4  25   7  -1   4   5  -6 -16  -0   2  -0  -8  66 -10   7   7  10 -55 100 -24 -13  12  -7 -17
scaled71480_          60:   -1  -1   4  -1 -12  -2   3   6   8 -30   0  27   3   3 -17 -15   9  34   6   5  -8   3  19  -9   1  19  -9 -20 -20  -6  -6  -1   5 -15 -19   2  -3 -20  -5  -0  -0  -8   1   1  -1  -5   6  15  -2  13   6  16 -16  -0   6 -25   5  15 -24 100   7  -6 -23  83
a113b7508_            61:   -2  -4   4  -0  -5  -5  -0   1   7   3  -3   2   1  -0  -1  -1   4   3   8  -5   6  -4  -3 -15   7 -10  14  12  17  -9   4   3 -14  -9  -6  10 -15  -2 -20   3   6 -50  -2   0   0 -13  26  -9 -23  -8  28  11  -4  29  -4   1 -17  -2 -13   7 100 -83 -18   9
c113b7608_            62:    2   3  -9   1   4   4   3   1  -5  -3   1  -1  -1  -0   0   0  -4  -3  -8   3  -7   5   4  13  -6  10 -12  -3 -11   7  -8  -2   9  10   2  -3   7   4  14   1  -1  29   5  -1   1  16 -27   6  22  12 -31 -15  -1 -45  10  -0  20   1  12  -6 -83 100  31 -11
m698d84c0_87          63:    2   3 -11   4   4  -4   0   6   3  13  -3  -5   4   1   3   4   8   1  -1   5  -4  -0   4   7  -1   1 -10   4  -3   4  21  -2   2   8   6   2  -6   7 -10   1  -1 -23  12  -2   5  12  -9  -6   5  -0 -14  -8 -10 -26  10   6  10 -16  -7 -23 -18  31 100 -61
pv_lor11415f90_       64:   -2  -3   8  -2 -10   5  -1   2   5 -28   0  24  -2   0 -13 -14   1  23   5   4  -5   2  13  -6   2  13   2 -11 -10 -13  -8   4  -5 -18 -12  -5   5 -19  -1  -3  -6  13  -8   2  -4 -12  11  19  -5   9  11  16  -6   6   3 -24  -4  22 -17  83   9 -11 -61 100
}
;
_refine_ls_goodness_of_fit_all	1.62518
_pd_proc_ls_prof_R_factor	0.02766
_pd_proc_ls_prof_wR_factor	0.03360
_pd_proc_ls_prof_wR_expected	0.02067
loop_
	_pd_phase_id
	_pd_phase_block_id
	_pd_phase_mass_%
1	Arsenolite	0.13(3)
2	ArsenoliteDeuteriumInclusionComp	5.6(2)
3	Cu	78.4(6)
4	BeCu-bcc1	1.5(3)
5	BeCu-bcc2	0.5(3)
6	Pb	1.53(9)
7	Alumina	8.1(2)
8	Zirconia	4.3(2)
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     0.254082  79864.584416     0.244285     0.000000 
2001.415880     0.413239     0.255637  79344.418254     0.244715     0.000000 
2002.616730     0.413487     0.257942  78587.303264     0.245137     0.000000 
2003.818300     0.413735     0.258801  78333.684340     0.245533     0.000000 
2005.020590     0.413984     0.254767  79710.429212     0.245879     0.000000 
2006.223610     0.414232     0.254503  79791.507838     0.246146     0.000000 
2007.427340     0.414481     0.254194  79885.352856     0.246313     0.000000 
2008.631800     0.414730     0.255906  79496.615828     0.246378     0.000000 
2009.836980     0.414979     0.254766  79887.159190     0.246345     0.000000 
2011.042880     0.415228     0.252136  80619.214094     0.246219     0.000000 
2012.249500     0.415477     0.251072  80901.968324     0.246012     0.000000 
2013.456850     0.415726     0.250157  81289.018751     0.245739     0.000000 
2014.664930     0.415976     0.248338  81953.127102     0.245418     0.000000 
2015.873730     0.416226     0.247467  82292.958561     0.245065     0.000000 
2017.083250     0.416476     0.249997  81507.781926     0.244696     0.000000 
2018.293500     0.416726     0.250557  81322.867005     0.244325     0.000000 
2019.504480     0.416976     0.249929  81523.142375     0.243962     0.000000 
2020.716180     0.417226     0.249062  81742.851971     0.243615     0.000000 
2021.928610     0.417477     0.251360  80903.809249     0.243289     0.000000 
2023.141770     0.417727     0.248094  82101.132175     0.242990     0.000000 
2024.355650     0.417978     0.248442  82024.025580     0.242722     0.000000 
2025.570260     0.418229     0.248119  82142.080428     0.242487     0.000000 
2026.785610     0.418480     0.246507  82719.539017     0.242281     0.000000 
2028.001680     0.418731     0.246685  82653.915010     0.242095     0.000000 
2029.218480     0.418983     0.246250  82766.665265     0.241923     0.000000 
2030.436010     0.419234     0.242198  84281.545718     0.241773     0.000000 
2031.654270     0.419486     0.242447  84309.446180     0.241654     0.000000 
2032.873260     0.419738     0.245049  83215.660131     0.241568     0.000000 
2034.092990     0.419990     0.245775  82958.440777     0.241515     0.000000 
2035.313440     0.420242     0.244377  83487.584926     0.241493     0.000000 
2036.534630     0.420494     0.243638  83774.906666     0.241501     0.000000 
2037.756550     0.420746     0.245998  83026.341705     0.241533     0.000000 
2038.979210     0.420999     0.247545  82572.232036     0.241585     0.000000 
2040.202590     0.421252     0.245708  83329.562168     0.241653     0.000000 
2041.426720     0.421505     0.242029  84561.174986     0.241733     0.000000 
2042.651570     0.421758     0.246256  83148.965444     0.241821     0.000000 
2043.877160     0.422011     0.246261  83124.994157     0.241913     0.000000 
2045.103490     0.422264     0.244099  83797.704176     0.241997     0.000000 
2046.330550     0.422518     0.241655  84651.738445     0.242061     0.000000 
2047.558350     0.422771     0.240158  85234.008629     0.242089     0.000000 
2048.786880     0.423025     0.238400  85880.163084     0.242073     0.000000 
2050.016160     0.423279     0.236479  86651.416549     0.242006     0.000000 
2051.246170     0.423533     0.239851  85403.471787     0.241890     0.000000 
2052.476910     0.423787     0.239834  85488.392951     0.241729     0.000000 
2053.708400     0.424042     0.237095  86446.701770     0.241530     0.000000 
2054.940630     0.424296     0.237849  86157.675841     0.241302     0.000000 
2056.173590     0.424551     0.239459  85553.918640     0.241052     0.000000 
2057.407290     0.424806     0.238204  86029.853163     0.240783     0.000000 
2058.641740     0.425061     0.238805  85815.770634     0.240496     0.000000 
2059.876920     0.425316     0.236137  86816.428635     0.240193     0.000000 
2061.112850     0.425571     0.235981  86961.393506     0.239893     0.000000 
2062.349520     0.425827     0.237430  86420.274252     0.239612     0.000000 
2063.586930     0.426082     0.237164  86520.966945     0.239353     0.000000 
2064.825080     0.426338     0.233878  87873.751809     0.239111     0.000000 
2066.063970     0.426594     0.236562  86862.491204     0.238860     0.000000 
2067.303610     0.426850     0.237440  86580.040397     0.238579     0.000000 
2068.543990     0.427106     0.235463  87148.899096     0.238285     0.000000 
2069.785120     0.427363     0.237061  86555.588875     0.238005     0.000000 
2071.026990     0.427619     0.237651  86405.541091     0.237750     0.000000 
2072.269610     0.427876     0.239403  85869.090475     0.237520     0.000000 
2073.512970     0.428133     0.240563  85488.392951     0.237311     0.000000 
2074.757080     0.428390     0.240153  85499.392005     0.237120     0.000000 
2076.001930     0.428647     0.234878  87553.706719     0.236948     0.000000 
2077.247530     0.428904     0.235446  87414.494998     0.236795     0.000000 
2078.493880     0.429162     0.235219  87442.931345     0.236663     0.000000 
2079.740980     0.429420     0.235136  87493.116547     0.236551     0.000000 
2080.988820     0.429677     0.235419  87452.758035     0.236459     0.000000 
2082.237420     0.429935     0.235405  87490.011055     0.236389     0.000000 
2083.486760     0.430193     0.238318  86256.896462     0.236343     0.000000 
2084.736850     0.430452     0.238347  86243.724685     0.236321     0.000000 
2085.987690     0.430710     0.234969  87572.880813     0.236319     0.000000 
2087.239290     0.430969     0.236638  87026.566471     0.236339     0.000000 
2088.491630     0.431227     0.237406  86801.594057     0.236380     0.000000 
2089.744720     0.431486     0.235746  87447.068697     0.236443     0.000000 
2090.998570     0.431745     0.236426  87141.695921     0.236529     0.000000 
2092.253170     0.432004     0.238984  86254.363193     0.236639     0.000000 
2093.508520     0.432264     0.240780  85562.427496     0.236777     0.000000 
2094.764630     0.432523     0.243099  84710.386873     0.236946     0.000000 
2096.021490     0.432783     0.242709  84843.186708     0.237144     0.000000 
2097.279100     0.433043     0.240624  85645.580729     0.237371     0.000000 
2098.537470     0.433303     0.238384  86506.716894     0.237622     0.000000 
2099.796590     0.433563     0.238181  86584.626211     0.237890     0.000000 
2101.056470     0.433823     0.239007  86333.453771     0.238167     0.000000 
2102.317100     0.434083     0.238002  86514.350412     0.238443     0.000000 
2103.578490     0.434344     0.240613  85480.894813     0.238706     0.000000 
2104.840640     0.434605     0.242487  84977.289928     0.238945     0.000000 
2106.103540     0.434866     0.242301  85128.101787     0.239146     0.000000 
2107.367200     0.435127     0.240303  85755.468463     0.239295     0.000000 
2108.631620     0.435388     0.239835  85906.846802     0.239382     0.000000 
2109.896800     0.435649     0.242605  85054.134011     0.239400     0.000000 
2111.162740     0.435911     0.241613  85524.897976     0.239350     0.000000 
2112.429440     0.436172     0.236902  87151.471875     0.239234     0.000000 
2113.696900     0.436434     0.235643  87564.588540     0.239060     0.000000 
2114.965120     0.436696     0.236318  87332.882245     0.238837     0.000000 
2116.234090     0.436958     0.238718  86574.945476     0.238575     0.000000 
2117.503830     0.437221     0.241457  85704.763384     0.238287     0.000000 
2118.774340     0.437483     0.236049  87684.422585     0.237982     0.000000 
2120.045600     0.437746     0.235208  87886.777688     0.237668     0.000000 
2121.317630     0.438009     0.235827  87655.349329     0.237348     0.000000 
2122.590420     0.438272     0.236168  87574.954065     0.237023     0.000000 
2123.863970     0.438535     0.236591  87465.173064     0.236694     0.000000 
2125.138290     0.438798     0.236872  87403.641143     0.236362     0.000000 
2126.413380     0.439061     0.234975  88161.515105     0.236027     0.000000 
2127.689220     0.439325     0.234635  88322.986409     0.235690     0.000000 
2128.965840     0.439589     0.235876  87848.750237     0.235348     0.000000 
2130.243220     0.439853     0.236455  87671.441666     0.235002     0.000000 
2131.521360     0.440117     0.234872  88306.189528     0.234649     0.000000 
2132.800270     0.440381     0.234078  88561.809391     0.234284     0.000000 
2134.079960     0.440645     0.233939  88562.336501     0.233909     0.000000 
2135.360400     0.440910     0.231083  89677.051737     0.233536     0.000000 
2136.641620     0.441174     0.233121  88836.013615     0.233178     0.000000 
2137.923600     0.441439     0.238339  86844.573628     0.232839     0.000000 
2139.206360     0.441704     0.239962  86266.523899     0.232522     0.000000 
2140.489880     0.441969     0.237221  87312.754912     0.232226     0.000000 
2141.774180     0.442235     0.235166  88068.921804     0.231950     0.000000 
2143.059240     0.442500     0.233325  88796.839279     0.231690     0.000000 
2144.345080     0.442766     0.227635  91077.886363     0.231445     0.000000 
2145.631680     0.443032     0.225760  91772.292919     0.231216     0.000000 
2146.919060     0.443298     0.229115  90479.991438     0.231003     0.000000 
2148.207210     0.443564     0.231252  89720.034868     0.230802     0.000000 
2149.496140     0.443830     0.233206  88970.674263     0.230610     0.000000 
2150.785840     0.444096     0.231371  89594.396123     0.230425     0.000000 
2152.076310     0.444363     0.231243  89557.935205     0.230251     0.000000 
2153.367550     0.444630     0.232487  89046.090464     0.230093     0.000000 
2154.659570     0.444897     0.228111  90829.915917     0.229956     0.000000 
2155.952370     0.445164     0.229145  90575.868888     0.229841     0.000000 
2157.245940     0.445431     0.229587  90472.371360     0.229739     0.000000 
2158.540290     0.445698     0.228780  90697.569006     0.229633     0.000000 
2159.835410     0.445966     0.228294  90829.368433     0.229512     0.000000 
2161.131310     0.446234     0.227032  91342.883347     0.229384     0.000000 
2162.427990     0.446501     0.224702  92306.735586     0.229256     0.000000 
2163.725450     0.446769     0.224402  92554.024299     0.229135     0.000000 
2165.023680     0.447038     0.227605  91283.282391     0.229021     0.000000 
2166.322700     0.447306     0.227476  91205.557784     0.228909     0.000000 
2167.622490     0.447575     0.226094  91748.388347     0.228799     0.000000 
2168.923070     0.447843     0.225105  92195.778887     0.228690     0.000000 
2170.224420     0.448112     0.225885  91934.869046     0.228578     0.000000 
2171.526550     0.448381     0.227964  91100.979412     0.228462     0.000000 
2172.829470     0.448650     0.227781  91105.379084     0.228335     0.000000 
2174.133170     0.448920     0.224165  92646.449823     0.228193     0.000000 
2175.437650     0.449189     0.226720  91632.333924     0.228036     0.000000 
2176.742910     0.449459     0.227140  91538.651815     0.227867     0.000000 
2178.048960     0.449729     0.227926  91320.250187     0.227687     0.000000 
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19436.892680     4.020210     0.019525  103347.623727     0.022661     0.000000 
19448.554810     4.022626     0.019226  103871.889838     0.022732     0.000000 
19460.223940     4.025043     0.021494  91785.639069     0.022805     0.000000 
19471.900080     4.027462     0.022692  86223.466305     0.022881     0.000000 
19483.583220     4.029883     0.026308  73102.514340     0.022959     0.000000 
19495.273370     4.032305     0.025834  73223.230601     0.023040     0.000000 
19506.970530     4.034728     0.024004  77508.028305     0.023122     0.000000 
19518.674710     4.037153     0.024186  76540.117315     0.023207     0.000000 
19530.385920     4.039579     0.025778  70395.584707     0.023294     0.000000 
19542.104150     4.042007     0.025451  70585.732183     0.023384     0.000000 
19553.829410     4.044436     0.024601  72271.625866     0.023476     0.000000 
19565.561710     4.046867     0.025322  68888.303428     0.023571     0.000000 
19577.301050     4.049299     0.025016  69072.009596     0.023668     0.000000 
19589.047430     4.051732     0.023972  72135.039207     0.023767     0.000000 
19600.800860     4.054167     0.023966  70668.318664     0.023869     0.000000 
19612.561340     4.056604     0.023304  71176.388611     0.023974     0.000000 
19624.328870     4.059042     0.022277  73001.027645     0.024081     0.000000 
19636.103470     4.061481     0.020767  78140.670730     0.024191     0.000000 
19647.885130     4.063922     0.022312  71565.352823     0.024303     0.000000 
19659.673860     4.066364     0.026038  59683.594499     0.024418     0.000000 
19671.469670     4.068808     0.026384  58230.433937     0.024536     0.000000 
19683.272550     4.071254     0.027517  55300.066468     0.024657     0.000000 
19695.082510     4.073700     0.027305  55245.488652     0.024780     0.000000 
19706.899560     4.076149     0.025841  57690.977390     0.024906     0.000000 
19718.723700     4.078598     0.027593  53459.360567     0.025036     0.000000 
19730.554940     4.081050     0.025946  56014.613837     0.025168     0.000000 
19742.393270     4.083502     0.024534  58562.339160     0.025303     0.000000 
19754.238710     4.085956     0.024378  57071.078147     0.025441     0.000000 
19766.091250     4.088412     0.024272  55286.284439     0.025582     0.000000 
19777.950900     4.090869     0.024094  54259.045959     0.025726     0.000000 
19789.817680     4.093328     0.023429  56307.682534     0.025874     0.000000 
19801.691570     4.095788     0.026716  48958.365029     0.026024     0.000000 
19813.572580     4.098249     0.028875  44555.335744     0.026178     0.000000 
19825.460720     4.100712     0.027003  46041.149475     0.026335     0.000000 
19837.356000     4.103177     0.023924  51137.899026     0.026495     0.000000 
19849.258410     4.105643     0.026204  46593.774686     0.026659     0.000000 
19861.167970     4.108110     0.030273  39073.376557     0.026826     0.000000 
19873.084670     4.110579     0.027049  43115.940593     0.026995     0.000000 
#######	End powder diffraction data	#######
