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<P>Dear Lyudmila,<BR><BR><BR><BR>Thank you for reply. Please find below the
structural data I have taken for<BR>this calculation along with the initial
struct file I used.<BR><BR><BR><BR>Chadeyron, G. et al, Journal of Solid State
Chemistry 1997 128
261<BR><BR><BR><BR>_cell_length_a
3.776(1)<BR><BR>_cell_length_b
3.776(1)<BR><BR>_cell_length_c
8.806(4)<BR><BR>_cell_angle_alpha
90.<BR><BR>_cell_angle_beta
90.<BR><BR>_cell_angle_gamma
120.<BR><BR>_cell_volume
108.74<BR><BR>_cell_formula_units_Z
2<BR><BR>_symmetry_space_group_name_H-M 'P
63/m'<BR><BR>_symmetry_Int_Tables_number
176<BR><BR><BR><BR><BR>Atom positions:<BR><BR><BR><BR>Y1 Y3+ 2 b 0 0 0 1. 0
0<BR><BR>O1 O2- 4 f 0.6667 0.3333 0.1103(7) 1. 0 0<BR><BR>O2 O2- 6 h 0.774(4)
0.881(4) 0.25 0.333 0 0<BR><BR>B1 B3+ 6 h 0.586(5) 0.435(5) 0.25 0.333 0
0.4(2)<BR><BR><BR><BR><U>ybo3.struct file</U>: </P>
<P>YBO3 </P>
<P>H LATTICE,NONEQUIV.ATOMS: 4176_P63/m </P>
<P>MODE OF CALC=RELA unit=ang </P>
<P>7.135609 7.135609 16.640935 90.000000 90.000000120.000000</P>
<P>ATOM -1: X=0.66666667 Y=0.33333333 Z=0.11030000</P>
<P>MULT= 4 ISPLIT= 8</P>
<P>ATOM -1:X= 0.33333333 Y=0.66666667 Z=0.88970000</P>
<P>ATOM -1:X= 0.33333334 Y=0.66666667 Z=0.61030000</P>
<P>ATOM -1:X= 0.66666666 Y=0.33333333 Z=0.38970000</P>
<P>O NPT= 781 R0=0.00010000 RMT= 1.3000 Z: 8.0</P>
<P>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</P>
<P>0.0000000 1.0000000 0.0000000</P>
<P>0.0000000 0.0000000 1.0000000</P>
<P>ATOM 2: X=0.77400000 Y=0.88100000 Z=0.25000000</P>
<P>MULT= 6 ISPLIT= 8</P>
<P>ATOM 2:X= 0.22600000 Y=0.11900000 Z=0.75000000</P>
<P>ATOM 2:X= 0.89300000 Y=0.77400000 Z=0.75000000</P>
<P>ATOM 2:X= 0.10700000 Y=0.22600000 Z=0.25000000</P>
<P>ATOM 2:X= 0.11900000 Y=0.89300000 Z=0.25000000</P>
<P>ATOM 2:X= 0.88100000 Y=0.10700000 Z=0.75000000</P>
<P>O NPT= 781 R0=0.00010000 RMT= 1.3000 Z: 8.0</P>
<P>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000</P>
<P>0.0000000 0.0000000 0.0000000</P>
<P>0.0000000 0.0000000 0.0000000</P>
<P>ATOM 3: X=0.00000000 Y=0.00000000 Z=0.00000000</P>
<P>MULT= 2 ISPLIT= 8</P>
<P>ATOM 3:X= 0.00000000 Y=0.00000000 Z=0.50000000</P>
<P>Y NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 39.0</P>
<P>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000</P>
<P>0.0000000 0.0000000 0.0000000</P>
<P>0.0000000 0.0000000 0.0000000</P>
<P>ATOM 4: X=0.58600000 Y=0.43500000 Z=0.25000000</P>
<P>MULT= 6 ISPLIT= 8</P>
<P>ATOM 4:X= 0.41400000 Y=0.56500000 Z=0.75000000</P>
<P>ATOM 4:X= 0.15100000 Y=0.58600000 Z=0.75000000</P>
<P>ATOM 4:X= 0.84900000 Y=0.41400000 Z=0.25000000</P>
<P>ATOM 4:X= 0.56500000 Y=0.15100000 Z=0.25000000</P>
<P>ATOM 4:X= 0.43500000 Y=0.84900000 Z=0.75000000</P>
<P>B NPT= 781 R0=0.00010000 RMT= 1.3000 Z: 5.0</P>
<P>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000</P>
<P>0.0000000 0.0000000 0.0000000</P>
<P>0.0000000 0.0000000 0.0000000</P>
<P>0 NUMBER OF SYMMETRY OPERATIONS</P>
<P> </P>
<P> </P>
<P>Best regards,<BR><BR><BR><BR>Christine Frayret<BR><BR><BR></P>
<P> </P></FONT></FONT></DIV></BODY></HTML>