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ATYP n $atom: n=1 for C; 2 for O; 3 for N; 4 for V, Mo or W;
n=5 for Cu, Ni, etc. 8 for Cl or X; 3 for tetrahedron 7 for octahedron.
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TITL --title up to 76 characters
CELL--wavelength in Å and unit cell in Å & degree
ZERR--Z(number of molecule = unite-content/molecule-formula), cell esd's
LATT--lattice type
SYMM--symmetry operators
SFAC--to define scattering factor numbers
UNIT--unit cell contents in the same order
SIZE--crystal dimensions, e.g. SIZE 0.61 0.039 0.023
TEMP--temperature, e.g. temp 22
L.S. n --n cycles full-matrix least-squares
ACTA--CIF-output, bonds, Fourier peak search
OMIT h k l --to suppress bad reflections
BOND $H(/0.5)--including H(/ or non-H) in bong lengths/angles tables
CONF--all torsion angles except involving H
EQIV $1 -x+1, -y+1, -z-- symmetry operation
HTAB--H-bonds will be listed in the LST file
HTAB a d--(a is the acceptor, d is the donor. This command can code H-bonds into the CIF file.)
HFIX m7 or m3--(7 for rotating model, 3 for riding model, and m see 'help HADD')
BIND a b--to join atoms a and b
RTAB H..D--to list the distance of H and D (e. g., RTAB H..D H1 O2_$1)
RTAB AHD--to list the angle of H bonding (e. g., RTAB AHD N1 H1 O2_$1)
MPLA n atom1 atom2 ¡-- to list the derivation of plan(<0.03Å basic plane, <0.07 near plane, >0.07Å out of plane)
FMAP n--Fo-Fc Fourier (when n<0, hole peaks will also be found)
PLAN n--no. of peak list
EXTI-- to refine an isotropic extinction parameter
SWAT-- to calculate the solvent effect
ANIS n -- to convert n atoms from isotropically to anisotropically
WGHT--weighting shceme
FVAR--over scale and free for U(H). When partial occupancy, it will be more than 2 values.
Atom name , SFAC number x y z, U(iso) or Uij. The progam automatically generates special position constraints.
AFIX mn--(see HFIX)
AFIX 0
HKLF 4-- to read h,k,l Fo^2,sigma(Fo^2) from .hkl data file
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