rmat file format

The rmat file contains the reciprocal axes matrix.
The RMAT keyword and data are obligatory, the other keywords are optional.
Lines starting with # are ignored.

RMAT

Syntax: RMAT bravaistype
Status: Required
bravaistype is one of ABCFIPR.
The matrix is build by the components of the reciprocal axes (in the laboratory system) in columns with all goniostat angles set to zero.
a*x b*x c*x
a*y b*y c*y
a*z b*z c*z
Example:
RMAT P
  0.09404740  0.06127740 -0.03415260
  0.07703950 -0.07504390 -0.00808750
 -0.06476710 -0.02511310 -0.05923030

TMAT

Syntax: TMAT bravaistype pg
Status: optional
bravaistype is one of ABCFIPR.
pg is the pointgroup. See the list of pointgroups.
The transformation matrix can be applied to a dmat (direct axes matrix, the inverse of the rmat) or a reflection indices vector.
The elements of the matrix are on the following line(s)
T11 T12 T13
T21 T22 T23
T31 T32 T33
Example:
RMAT P
  0.09404740  0.06127740 -0.03415260
  0.07703950 -0.07504390 -0.00808750
 -0.06476710 -0.02511310 -0.05923030
TMAT P 2/m
  1.00000000  0.00000000  0.00000000
  0.00000000  0.00000000 -1.00000000
  0.00000000  1.00000000  0.00000000

CELL

Syntax: CELL a b c alpha beta gamma
Status: optional
These numbers are for documentation purposes only. The actual cell parameters are always extracted from the rmat.

SIGMA

Syntax: SIGMA a b c alpha beta gamma
Status: optional
Sigma's of cell parameters.

QVECTYPE

Syntax: QVECTYPE NONE/MODULATED/COMPOSITE
Status: optional
Sets the Qvectype. The default is NONE if no QVEC's are defined and MODULATED is QVEC's are defined.

QVEC

Syntax: QVEC fh fk fl [order]
Status: optional
Adds a qvector to the qvector list. fh fk fl are fraction numbers in terms of a*, b* and c*
qvectors are combined to qvector combinations (QVC).
The optional order is the maximum order of the qvector. If no QVC records are available, a set of qvector combinations will be generated using order.

QVC

Syntax: QVC n1 n2 n3....
Status: optional
Defines a qvector combinaton. The number of arguments must be equal to the number of qvectors. If no QVC's are defined, a set of qvector combinations will be generated.

QVECRADIUS

Syntax: QVECRADIUS f
Status: optional
Overrules the maximum qvector radius (QVR).
If no qvector combinations (QVC) are defined, they will be generated.