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TITLE caco3-5116 from Cerius2
DIMENSION 2
CELL
  12.51664   15.34671   78.82407
SYMMETRY  LABEL P1
SYM MAT  1.0  0.0  0.0  0.0  1.0  0.0  0.0  0.0  1.0 0.0000 0.0000
0.0000
 
ATOMS
NAME       X          Y          Z     CHARGE   TEMP    OCCUP   SCAT
  CA    0.01428   -0.02268   -0.19534  2.0000  0.0000  1.0000   CA2+
  CA    0.51820   -0.01772   -0.32523  2.0000  0.0000  1.0000   CA2+
  CA    0.34431    0.79267   -0.95245  2.0000  0.0000  1.0000   CA2+
  CA    0.84723    0.79213   -0.98844  2.0000  0.0000  1.0000   CA2+
  CA    0.18437    0.59435   -1.56634  2.0000  0.0000  1.0000   CA2+