fractional coordinate entry

job314

Hi all, I am not getting the right geometry inputs for 1/3 and 2/3 positions. For example, for the structure below, I am trying to enter for the group 164:

CRYSTAL
0 0 0
164
3.186 4.653
3
27 0.0 0.0 0.0
1 0.333 0.6666 0.4134
8 0.3333 0.666 0.2128

and it ends up being incorrect stoichiometry, which tells me these fractional positions were not parsed correctly.

CRYSTAL CALCULATION
(INPUT ACCORDING TO THE INTERNATIONAL TABLES FOR X-RAY CRYSTALLOGRAPHY)
CRYSTAL FAMILY : HEXAGONAL
CRYSTAL CLASS (GROTH - 1921) : DITRIGONAL SCALENOHEDRAL

SPACE GROUP (CENTROSYMMETRIC) : P -3 M 1

LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - CONVENTIONAL CELL
A B C ALPHA BETA GAMMA
3.18600 3.18600 4.65300 90.00000 90.00000 120.00000

NUMBER OF IRREDUCIBLE ATOMS IN THE CONVENTIONAL CELL: 3

INPUT COORDINATES

ATOM AT. N. COORDINATES
1 27 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2 1 3.330000000000E-01 6.666000000000E-01 4.134000000000E-01
3 8 3.333000000000E-01 6.660000000000E-01 2.128000000000E-01

<< INFORMATION >>: FROM NOW ON, ALL COORDINATES REFER TO THE PRIMITIVE CELL

LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - PRIMITIVE CELL
A B C ALPHA BETA GAMMA VOLUME
3.18600 3.18600 4.65300 90.00000 90.00000 120.00000 40.903006

COORDINATES OF THE EQUIVALENT ATOMS (FRACTIONAL UNITS)

N. ATOM EQUIV AT. N. X Y Z

1 1 1 27 CO 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00

2 2 1 1 H 3.33000000000E-01 -3.33400000000E-01 4.13400000000E-01
3 2 2 1 H 3.33400000000E-01 -3.33600000000E-01 4.13400000000E-01
4 2 3 1 H 3.33600000000E-01 -3.33000000000E-01 4.13400000000E-01
5 2 4 1 H -3.33600000000E-01 3.33400000000E-01 -4.13400000000E-01
6 2 5 1 H -3.33000000000E-01 3.33600000000E-01 -4.13400000000E-01
7 2 6 1 H -3.33400000000E-01 3.33000000000E-01 -4.13400000000E-01
8 2 7 1 H -3.33000000000E-01 3.33400000000E-01 -4.13400000000E-01
9 2 8 1 H -3.33400000000E-01 3.33600000000E-01 -4.13400000000E-01
10 2 9 1 H -3.33600000000E-01 3.33000000000E-01 -4.13400000000E-01
11 2 10 1 H 3.33600000000E-01 -3.33400000000E-01 4.13400000000E-01
12 2 11 1 H 3.33000000000E-01 -3.33600000000E-01 4.13400000000E-01
13 2 12 1 H 3.33400000000E-01 -3.33000000000E-01 4.13400000000E-01

14 3 1 8 O 3.33300000000E-01 -3.34000000000E-01 2.12800000000E-01
15 3 2 8 O 3.34000000000E-01 -3.32700000000E-01 2.12800000000E-01
16 3 3 8 O 3.32700000000E-01 -3.33300000000E-01 2.12800000000E-01
17 3 4 8 O -3.32700000000E-01 3.34000000000E-01 -2.12800000000E-01
18 3 5 8 O -3.33300000000E-01 3.32700000000E-01 -2.12800000000E-01
19 3 6 8 O -3.34000000000E-01 3.33300000000E-01 -2.12800000000E-01
20 3 7 8 O -3.33300000000E-01 3.34000000000E-01 -2.12800000000E-01
21 3 8 8 O -3.34000000000E-01 3.32700000000E-01 -2.12800000000E-01
22 3 9 8 O -3.32700000000E-01 3.33300000000E-01 -2.12800000000E-01
23 3 10 8 O 3.32700000000E-01 -3.34000000000E-01 2.12800000000E-01
24 3 11 8 O 3.33300000000E-01 -3.32700000000E-01 2.12800000000E-01
25 3 12 8 O 3.34000000000E-01 -3.33300000000E-01 2.12800000000E-01

malliagiuseppe

Hi,
please try to define the atomic positions with more figures.
This is important for 1/3 and 2/3 fractional coordinates.

CRYSTAL
0 0 0
164
3.186 4.653
3
27 0.0 0.0 0.0
1 0.33333333 0.66666666 0.4134
8 0.33333333 0.66666666 0.2128

I hope it helps.
Giuseppe

job314

Hi Giu, it worked!