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lines changed Original file line number Diff line number Diff line change 1+ data_9008569
2+ _chemical_name 'Graphite'
3+ loop_
4+ _publ_author_name
5+ 'Wyckoff R W G'
6+ _journal_name_full "Crystal Structures"
7+ _journal_volume 1
8+ _journal_year 1963
9+ _journal_page_first 7
10+ _journal_page_last 83
11+ _publ_section_title
12+ ;
13+ Second edition. Interscience Publishers, New York, New York
14+ ;
15+ _chemical_formula_sum 'C'
16+ _cell_length_a 2.456
17+ _cell_length_b 2.456
18+ _cell_length_c 6.696
19+ _cell_angle_alpha 90
20+ _cell_angle_beta 90
21+ _cell_angle_gamma 120
22+ _cell_volume 34.979
23+ # _symmetry_space_group_name_H-M 'P 63 m c'
24+ loop_
25+ _symmetry_equiv_pos_as_xyz
26+ 'x,y,z'
27+ '-x,-x+y,1/2+z'
28+ 'x-y,x,1/2+z'
29+ '-y,-x,z'
30+ '-y,x-y,z'
31+ 'x-y,-y,1/2+z'
32+ # '-x,-y,1/2+z'
33+ # 'x,x-y,z'
34+ # '-x+y,-x,z'
35+ # 'y,x,1/2+z'
36+ # 'y,-x+y,1/2+z'
37+ # '-x+y,y,z'
38+ loop_
39+ _atom_site_label
40+ _atom_site_fract_x
41+ _atom_site_fract_y
42+ _atom_site_fract_z
43+ C1 0.00000 0.00000 0.00000
44+ C2 0.33333 0.66667 0.00000
Original file line number Diff line number Diff line change @@ -277,6 +277,18 @@ def test_badspacegroup_cif(self):
277277 return
278278
279279
280+ def test_custom_spacegroup_cif (self ):
281+ """Test parsing of nonstandard symops-defined space group.
282+ """
283+ pfile = self .pfile
284+ filename = datafile ('customsg.cif' )
285+ pfile .parseFile (filename )
286+ sg = pfile .spacegroup
287+ self .assertEqual ('CIF data' , sg .short_name )
288+ self .assertEqual (6 , len (sg .symop_list ))
289+ return
290+
291+
280292 def test_getParser (self ):
281293 """Test passing of eps keyword argument by getParser function.
282294 """
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