Here, we follow the IUCr dictionary:Īre “the three-dimensional space groups containing only operations operations () Ĭhirality-related functions is_enantiomorphic() and is_sohncke()Ĭan be confusing. centred_to_primitive () # change-of-basis operator to a primitive lattice > # and, most importantly, the symmetry operations > sg. centring_type () # lattice centering type 'R' > sg. crystal_system_str () # name of the crystal system 'trigonal' > sg. laue_str () # name of the Laue class '-3' > sg. point_group_hm () # H-M name of the point group '3' > sg. is_symmorphic () # is it one of 73 symmorphic space groups? True > sg. is_sohncke () # is it one of 65 Sohncke space groups? True > sg. is_enantiomorphic () # is it one of 22 chiral space groups? False > sg. xhm () # extended Hermann-Mauguin name 'R 3:H' > sg. The usual way to access a space group from the table is to search ( spglib uses new ones, sgtbx reads new names with the option ad_hoc_1992). Most of the crystallographic software (as well as ITfC Vol.B) The C- and F-centred tetragonal space groups featured inĬrystallographic Space Group Diagrams and TablesĪnd mentioned in the 2015 edition of ITfC Vol.A, Table 1.5.4.4).įor now this only includes new standard names introduced in 1990’s by the IUCrĬommittee. It does not include all possible settings,īut if needed, more entries can be added. Gemmi includes also settings from OpenBabel that are absent in Including 2 duplicates (3 different names for the same settings) The data from sgtbx is also available in the older SgInfo library,įor Crystallography Vol. With the old data from a CCP4 file named symop.lib. Which in turn is based on the data from sgtbx that was augmented This data is derived primarily from the CCP4 syminfo.lib file, and basisop – change of basis operator from the reference setting.Used to generate the space group operations, Or R) that make extended H-M symbol ( R 3:H, P 4/n:1), ext – extension to the H-M notations (none, 1, 2, H.hm – Hermann-Mauguin (H-M) symbol a.k.a.

They give space group number: correspond to ccp4 – ccp4 number (assigned to particular settings modulo 1000.Gemmi tabulates 550+ settings of the 230 crystallographic space groups.

Space group number table