XYZ file format

See template and template with topology.

The basic format is described in Wikipedia. It is a fixed-lines format: the first line contains number of atoms, let say N; the second line is comment; then the next N lines contain atoms descriptions (one line per atom) with data elements separated by any number of space-class symbols; the rest of the file is ignored except for a multirecord-XYZ file where all records go one by one without a vertical space. Atom description starts with element symbol ('Tv' means translation vector) and three cartesian coordinates, the interpretation of the rest of the line is reader-dependent.

For computational materials science of crystals, XYZ-format is more convenient than CIF for several reasons: the symmetry is not restricted to space groups, all atoms in the unit cell are listed explicitly avoiding ambiguity of unfolding from asymmetric unit, unit cell is listed as matrix avoiding ambiguity of deriving it from [a,b,c,alpha,beta,gamma], easy to keep required precision because coordinates are cartesians. Also, XYZ is more convenient than POSCAR because of much simpler file and data structure (one atom per line records in XYZ vs complicated element to coordinates binding in POSCAR).

23  number of atoms
comment line, SG=p3-m1, nm=4  here 'SG' is symmetry group, 'nm' is number of monomers
 O  0   0      0          basic format
 H  0   0.76  0.59
 H  0  -0.76  0.59
 El  X  Y  Z  Q           atomic charges
 El  X  Y  Z  ux  uy  uz  vibrational amplitudes
 S  1.89 -1.00721949  0.0  `7    [2,3]    topology containing atom type and list of bonded neighbors
 C  0.69  0.25898281  0.0  `3    [1,4,28]
 C  3.21  0.13086628  0.0  `3    [1,5,27]