40   
   1.09823969573339        0.000000000000000        3.51052844200000      #  dxx dyx dyy    
   0.549119847463670       0.000000000000000        8.16936110585143      #  dzx dzy dzz    
#  a,b,c,alpha,beta,gamma: 1.098240, 3.510528, 8.187795, 86.154535, 90.000000, 90.000000
#  space_group:  63
#  international: Bbmm
#  schoenflies: D2h^17
#  Energy (SF, cutoff=2.5): -7.5015 
   5.705801700688572E-01     2.298202441953113E+00     7.007858189820734E+00          A
   1.119700017388760E+00     5.429382210012503E-01     6.693491893969261E+00          A
   5.705801704501825E-01     3.176076219191431E+00     6.370745078153838E+00          A
   5.705801698640002E-01     1.420328664714172E+00     6.370745078178915E+00          A
   1.119700017975751E+00     2.298202441719072E+00     6.045786354628498E+00          A
   5.705801694523156E-01     5.429382207307049E-01     5.730693779467406E+00          A
   1.119700018313516E+00     3.179198482067437E+00     5.412884684409612E+00          A
   1.119700017704678E+00     1.417206401335187E+00     5.412884684438629E+00          A
   5.705801701139849E-01     2.298202441475743E+00     5.086622320229173E+00          A
   5.705801697813840E-01     1.072986075955298E+00     4.568077258046981E+00          A
   5.705801694028521E-01     1.289036554534809E-02     4.568077257950091E+00          A
   5.705801702094624E-01     2.298202441546342E+00     4.048909851301648E+00          A
   1.119700017762993E+00     1.417254980666006E+00     3.723281778301277E+00          A
   1.119700018357816E+00     3.179149901918484E+00     3.723281778231266E+00          A
   5.705801696033365E-01     5.429382202760131E-01     3.405532002704585E+00          A
   1.119700018169440E+00     2.298202441264366E+00     3.089287452188595E+00          A
   5.705801699692962E-01     1.420570330683516E+00     2.765994488910057E+00          A
   5.705801705360766E-01     3.175834551437255E+00     2.765994488779532E+00          A
   1.119700017645049E+00     5.429382205118424E-01     2.442701525408086E+00          A
   5.705801702972272E-01     2.298202441041047E+00     2.126456975010817E+00          A
   1.119700018476918E+00     3.172519201012447E+00     1.808707199348590E+00          A
   1.119700017888877E+00     1.423885680708443E+00     1.808707199459985E+00          A
   5.705801698133599E-01     5.429382203242957E-01     1.483079126324651E+00          A
   5.705801705653714E-01     2.828250295854742E+00     9.639117196305970E-01          A
   5.705801702132990E-01     1.768154585520797E+00     9.639117197927186E-01          A
   5.705801694761957E-01     5.429382211640383E-01     7.655563729208176E+00          A
   5.705801698801730E-01     5.429382199658207E-01     4.453666575064684E-01          A
   2.146032293712552E-02     3.172470621298926E+00     1.191042931725562E-01          A
   2.146032237563638E-02     1.423934260491912E+00     1.191042932147939E-01          A
   1.119700018269378E+00     3.175592885702825E+00     7.330605005581432E+00          A
   1.119700017673171E+00     1.420811998574890E+00     7.330605005559307E+00          A
   1.119700017902323E+00     2.298202442064575E+00     7.970656304271969E+00          A
   1.119700017435519E+00     5.429382205816137E-01     4.093633979914832E+00          B
   1.119700017773128E+00     1.789180503865491E+00     4.567924182930044E+00          B
   1.119700018179680E+00     2.807224378853245E+00     4.567924183002617E+00          B
   1.119700017468625E+00     5.429382208829193E-01     5.042559054992878E+00          B
   1.119700018257134E+00     2.298202440958067E+00     1.438354997807303E+00          B
   1.119700017539459E+00     3.391628258318120E-02     9.640647947004903E-01          B
   1.119700017964669E+00     1.051960157739869E+00     9.640647947481317E-01          B
   1.119700018371256E+00     2.298202440830733E+00     4.894299226173646E-01          B