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

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data_image0
_chemical_formula_structural       C4O4N4H12
_chemical_formula_sum              "C4 O4 N4 H12"
_cell_length_a       3.604
_cell_length_b       9.041
_cell_length_c       6.993996120101869
_cell_angle_alpha    90.0
_cell_angle_beta     100.50004533888062
_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
  C   C1        1.0  0.33203517971565866  0.05507809644950779  0.25732130122962743  1.0000
  C   C2        1.0  0.6679729697359336  0.9449219035504921  0.742676847640209  1.0000
  C   C3        1.0  0.16796567569468335  0.5550674505032629  0.2426758530031061  1.0000
  C   C4        1.0  0.832033718607531  0.4449100895918593  0.7573318336222241  1.0000
  O   O1        1.0  0.4737683773615183  0.9292151952217673  0.24829715510522218  1.0000
  O   O2        1.0  0.5262466539421039  0.07078229288795487  0.7517023606635568  1.0000
  O   O3        1.0  0.026231264309669856  0.42921202521844926  0.25170395004711443  1.0000
  O   O4        1.0  0.9737687348364661  0.5707694259484569  0.748309173636882  1.0000
  N   N1        1.0  0.2944454965985788  0.15600582789514433  0.11704293225997837  1.0000
  N   N2        1.0  0.7055652253319366  0.8439934509456918  0.8829587952676214  1.0000
  N   N3        1.0  0.2055474598299172  0.655999347417321  0.382955471085725  1.0000
  N   N4        1.0  0.7944459098259411  0.3439825904214135  0.6170516484219588  1.0000
  H   H1        1.0  0.18857654776513716  0.2583782424510563  0.1424091201242424  1.0000
  H   H2        1.0  0.8114274893570582  0.7416190941267559  0.857598341108177  1.0000
  H   H3        1.0  0.3114300779574613  0.7583742362570511  0.3575893413873734  1.0000
  H   H4        1.0  0.6885634390489215  0.24160751465545846  0.6424198110189505  1.0000
  H   H5        1.0  0.3769075573411637  0.13179632673376837  0.9867506878119149  1.0000
  H   H6        1.0  0.6231007056999017  0.8682039907089923  0.013249312188085295  1.0000
  H   H7        1.0  0.1230918859912674  0.6317921037495852  0.5132424108025733  1.0000
  H   H8        1.0  0.8769032812856011  0.36819166795708436  0.486762024348251  1.0000
  H   H9        1.0  0.23078024139644487  0.09041246764738414  0.3902489486511325  1.0000
  H   H10       1.0  0.7692335233501149  0.9095851542970909  0.6097510498947197  1.0000
  H   H11       1.0  0.2692344652363193  0.59040061055193  0.10975011196938148  1.0000
  H   H12       1.0  0.7307751031136697  0.4095789967923902  0.8902605774711788  1.0000