BATH 20

PSEUDO 4

CENTER Ti Ti Ti

Y_AXIS P P

Z_AXIS Ti

OUTPUT TiPO4_b20_p4_dim


PATTERN 
1 P 4 O
1 Ti
NRETTAP

NOINFRAG
P  0.04275   -4.98320  -1.5019
P -0.04275    4.97805   1.51076
GARFNION


NPATTERN 12 3


LATTICE
a 10.6588
b 7.7349
c 6.0254
alpha 90
beta 90
gamma 90

ATOMS Ti 3 6 2.1 P 1 4 1.6 O -1 3 2.1

SYMOP
x,y,z
x+1/2,-y,-z+1/2
x,y,-z
x+1/2,-y,z+1/2
POMYS

GENERATOR
Ti 0 0.000289 0.747806
P 0.249235 0.147208 0
P 0.750765 0.140634 0
O 0.249638 0.253481 -0.210736
O 0.750362 0.247971 -0.209682
O 0.130445 0.031116 0
O 0.631728 0.02532 0
O 0.868009 0.969367 0.5
O 0.369818 0.974197 0.5
Ti 0.25 0.501516 0.738501
P 0.495989 0.643294 0
P 0.004011 0.644548 0
O 0.4981 0.7502 -0.210109
O 0.0019 0.751252 -0.210309
O 0.377008 0.528978 0
O 0.885164 0.527458 0
O 0.114886 0.473555 0.5
O 0.622941 0.470009 0.5
ROTARENEG


END_OF_INPUT