Basic information

The Basic Info. tab displays and sets the cell constants and symmetry of the crystal.

Cell constants and symmetry

• Cell constants — displays and sets the cell constants. The unit of length is Å (10⁻¹⁰ m). When a symmetry is specified and there are constraints on the cell constants (for example, a = b = c, α = β = γ = 90° for a cubic crystal), they are reset automatically.
• Symmetry — sets the symmetry hierarchically. You specify Crystal system, Point group, and Space group. Be careful about the axis setting of the space group. If you type a space-group string into Search, candidates are shown in the list on the right (it is case-sensitive).

Calculated values

When atomic information has been entered, the following values are calculated and displayed.

• Cell Volume — the volume of the unit cell.
• Cell Mass — the mass of the unit cell.
• Molar Volume / Molar Mass — the volume and mass per mole.
• Z — the number of formula units contained in the unit cell.
• Density — the density.
• Color of Profile — the color used to draw diffraction peaks. Clicking it opens a color settings window.

More detailed symmetry information (various notations for the Laue group and point group, presence rules, Wyckoff positions, and geometric calculations for crystal planes and zone axes) can be checked from Symmetry Information in the right-click menu.