# Amplimodes + Fullprof
# CaTiO3 perovskite cubique
# Space Group ITA number 
221
# Lattice parameters (lengths in angstroems and angles in degrees)
3.8246 3.8246 3.8246 90 90 90
# Number of independent atoms in the asymmetric unit
3
# [atom type] [number] [WP] [x] [y] [z]
Ca  1 1b 0.5 0.5 0.5
Ti  1 1a 0.0 0.0 0.0
O   1 3d 0.5 0.0 0.0


# Amplimodes + Fullprof
# CaTiO3 perovskite cubique - translation 1/2,1/2,1/2
# Space Group ITA number 
221
# Lattice parameters (lengths in angstroems and angles in degrees)
3.8246 3.8246 3.8246 90 90 90
# Number of independent atoms in the asymmetric unit
3
# [atom type] [number] [WP] [x] [y] [z]
Ca  1 1a 0.0 0.0 0.0
Ti  1 1b 0.5 0.5 0.5
O   1 3c 0.0 0.5 0.5

#CaTiO3 Pnma
# Space Group ITA number 
62
# Lattice parameters (lengths in angstroems and angles in degrees)
5.441 7.645 5.380 90 90 90

#transformation matrix
a-c,2b,a+c; 0 0 0

 1  0  1  0
 0  2  0  0
 -1 0  1  0