x23/data/Pyrazine.cif at main · ddmms/x23 · GitHub

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data_image0
_chemical_formula_structural       N4C8H8
_chemical_formula_sum              "N4 C8 H8"
_cell_length_a       9.325
_cell_length_b       5.85
_cell_length_c       3.733
_cell_angle_alpha    90.0
_cell_angle_beta     90.0
_cell_angle_gamma    90.0

_space_group_name_H-M_alt    "P 1"
_space_group_IT_number       1

loop_
  _space_group_symop_operation_xyz
  'x, y, z'

loop_
  _atom_site_type_symbol
  _atom_site_label
  _atom_site_symmetry_multiplicity
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_occupancy
  N   N1        1.0  0.15066923753351208  0.9999966512820513  0.9999940316099653  1.0000
  N   N2        1.0  0.8493312857908848  3.348717948717949e-06  5.968390034824538e-06  1.0000
  N   N3        1.0  0.6506737351206434  0.5000153948717949  0.4999847656040718  1.0000
  N   N4        1.0  0.3493313576407507  0.49998706153846156  0.5000141816233593  1.0000
  C   C1        1.0  0.07489172975871314  0.1783552581196581  0.12390804178944549  1.0000
  C   C2        1.0  0.07488765147453083  0.8216428102564103  0.876083246718457  1.0000
  C   C3        1.0  0.9251123485254692  0.17835175897435898  0.1239160594695955  1.0000
  C   C4        1.0  0.9251085029490616  0.8216494837606838  0.8760977819448165  1.0000
  C   C5        1.0  0.5748922252010724  0.3216502068376068  0.6239044762925261  1.0000
  C   C6        1.0  0.4251187002680965  0.32164537606837607  0.6239209081167962  1.0000
  C   C7        1.0  0.42511197533512063  0.6783515623931624  0.3760945352263595  1.0000
  C   C8        1.0  0.5748866659517426  0.6783578358974359  0.3760778355210287  1.0000
  H   H1        1.0  0.13582055549597855  0.3236025401709402  0.22792836324671845  1.0000
  H   H2        1.0  0.1358133233243968  0.6763953299145299  0.7720539485668364  1.0000
  H   H3        1.0  0.8641854037533512  0.32360521367521367  0.22795266809536566  1.0000
  H   H4        1.0  0.864177472386059  0.6763941692307692  0.7720762925261184  1.0000
  H   H5        1.0  0.6358363967828419  0.17640355555555556  0.7279238815965712  1.0000
  H   H6        1.0  0.3641997479892761  0.1763951794871795  0.7279631797481918  1.0000
  H   H7        1.0  0.3641682026809651  0.8235996  0.2720773077953389  1.0000
  H   H8        1.0  0.6358056514745308  0.8236066085470086  0.27203871417090814  1.0000