NoP

x∙a−1

y∙b−1

z∙c−1

B(j)

Atom/occupation

1

0.0

0.03

0.25

0.0

Ca = 1.0

2

0.0

0.50

0.0

0.0

Ti = 1.0

3

0.037

0.482

0.25

0.0

O = 1.0

4

0.073

0.268

0.026

0.0

O = 1.0