The RMAT keyword and data are obligatory, the other keywords are optional.

Lines starting with # are ignored.

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} |

RMAT P 0.09404740 0.06127740 -0.03415260 0.07703950 -0.07504390 -0.00808750 -0.06476710 -0.02511310 -0.05923030

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)

T_{11} |
T_{12} |
T_{13} |

T_{21} |
T_{22} |
T_{23} |

T_{31} |
T_{32} |
T_{33} |

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

Status: optional

These numbers are for documentation purposes only. The actual cell parameters are always extracted from the rmat.

Status: optional

Sigma's of cell parameters.

Status: optional

Sets the Qvectype. The default is NONE if no QVEC's are defined and MODULATED is QVEC's are defined.

Status: optional

Adds a qvector to the qvector list. fh fk fl are fraction numbers in terms of a

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.

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.

Status: optional

Overrules the maximum qvector radius (QVR).

If no qvector combinations (QVC) are defined, they will be generated.

- If only one qvector is defined, the order of that qvector determines the the limits of the generated set of qvector combinations.
- If two or more qvectors are defined, the orders of the qvectors
and the maximum qvector radius (QVR) limit the generation of qvector
combinations.

- If no QVECRADIUS is specified, a default one
will be calculated:

For every qvector: multiply the qvector components with the corresponding order and multiply the result with the rmatrix.

v = R·(order*qv)

The resulting vector v is now defined in the laboratory system, and it's length 1/d = 2*sin(θ)/λ

The (default) QVR is set to the maximum value of 1/d of the contributing qvectors. - Combinations of qvectors are generated, each qvector limited between its own order.
- The resulting combination is only allowed if its 1/d is less than the maximum QVR.

- If no QVECRADIUS is specified, a default one
will be calculated: