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SEQ
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Description
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Packet 1
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Contains miscellaneous information. |
| +1 |
code to indicate lattice type as: |
| |
lattice type P I R F A B C |
| |
noncentro cell 1 2 3 4 5 6 7 |
| |
centro cell 8 9 10 11 12 13 14 |
| +2 |
centrosymmetric / noncentrosymmetric
indicator 0 / 1 |
| +3 |
total number of symmetry equivalent
positions |
| +4 |
number of distinct rotation matrices and
translation vectors exclusive of lattice
translations and center (N) |
| +5 |
number of rotation matrices of identical
pattern of zeros |
| +6 |
cell multiplicity factor to place A and B
parts of the structure factor on the scale of
International Tables (Vol.
1). |
| +7 |
number of matrices, M, stored for finding
neighbour lattice interactions in CEDAR |
| +8 |
number of molecules in the cell
(see also
lrmole:
) |
| +9 |
crystal and Bravais systems |
| |
(tri=1; mon=2; ort=3; tet=4; trg=5; rho=6;
hex=7; cub=8) |
| +10 |
cell unique axis number (1=a, 2=b, 3=c,
4=none) |
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Packet 2
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Rotation matrix and translation vector for
1st equivalent position. |
| +1...+12 |
r11, r21, r31, r12, r22, r32, r13, r23, r33,
t1, t2, t3 |
|
Packet 3 to N+1
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for the remaining N equivalent positions.
The maximum value of N is 24.Matrices involving an
inversion centre or non-primitive translations are
excluded. |
|
Packet N+2 to M+1
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additional equivalent positions used by
CEDAR. |
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