#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100065.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2100065
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  359
_journal_page_last  359
loop_
_publ_author_name
  'Richard E. Marsh'
_publ_section_title
;
Space group P1: an update
;
_chemical_formula_sum 'not given'
_symmetry_space_group_name_H-M 'P -1'
_space_group_crystal_system  triclinic
_cell_length_a  12.9390
_cell_length_b  20.3790
_cell_length_c  8.8070
_cell_angle_alpha  102.07
_cell_angle_beta  103.17
_cell_angle_gamma  74.04
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
  Ni1 0.50000 0.00000 0.00000 Ni
  S1 0.43185 0.07445 0.18620 S
  S2 0.44200 0.22315 0.30030 S
  S3 0.51380 0.34835 0.29605 S
  S4 0.56215 0.22225 0.06035 S
  S5 0.56595 0.07300 -0.06975 S
  C11 0.47100 0.14610 0.17235 C
  C12 0.50550 0.26875 0.22250 C
  C13 0.52910 0.14550 0.05950 C
  Ni2 0.69460 -0.06840 0.34175 Ni
  S11 0.63545 0.00565 0.53405 S
  S12 0.64580 0.15350 0.64860 S
  S13 0.70490 0.28090 0.62705 S
  S14 0.75895 0.15360 0.39925 S
  S15 0.75625 0.00550 0.26760 S
  S16 0.63050 -0.14030 0.41800 S
  S17 0.64095 -0.29200 0.30115 S
  S18 0.72385 -0.42650 0.10870 S
  S19 0.76730 -0.29655 0.06700 S
  S20 0.76345 -0.14430 0.15930 S
  C17 0.67135 0.07800 0.52020 C
  C18 0.70385 0.19975 0.56225 C
  C19 0.72605 0.07665 0.40045 C
  C20 0.66835 -0.21450 0.29450 C
  C21 0.71225 -0.34345 0.15500 C
  C22 0.72855 -0.21610 0.17890 C
  Ni3 0.90475 1.03245 0.83105 Ni
  S21 0.97020 0.95835 0.64350 S
  S22 0.96380 0.80950 0.52920 S
  S23 0.90475 0.68125 0.54565 S
  S24 0.84240 0.80965 0.76745 S
  S25 0.83965 0.95850 0.90010 S
  S26 0.97160 1.10355 0.75605 S
  S27 0.96690 1.25390 0.87545 S
  S28 0.89925 1.38735 1.07970 S
  S29 0.84265 1.25990 1.11345 S
  S30 0.83530 1.10935 1.01350 S
  C23 0.93205 0.88650 0.65450 C
  C24 0.90395 0.76285 0.61025 C
  C25 0.87480 0.88700 0.76805 C
  C26 0.93435 1.17775 0.88315 C
  C27 0.90250 1.30425 1.02695 C
  C28 0.87540 1.17970 0.99680 C
  N1 0.78155 0.48320 0.57200 N
  C1 0.85950 0.48785 0.47565 C
  C2 0.96820 0.49805 0.56085 C
  C5 0.68315 0.47030 0.47340 C
  C6 0.75440 0.54760 0.67305 C
  C7 0.82495 0.42920 0.66550 C
  H1 0.87167 0.44482 0.40052 H
  H2 0.82444 0.52678 0.41783 H
  H3 1.00753 0.45915 0.61711 H
  H4 0.95991 0.54110 0.63637 H
  H5 0.69930 0.42759 0.40497 H
  H6 0.63426 0.46821 0.53704 H
  H7 0.65027 0.50650 0.41243 H
  H8 0.72544 0.58374 0.61122 H
  H9 0.70148 0.54606 0.73052 H
  H10 0.81822 0.55585 0.74465 H
  H11 0.89092 0.43620 0.73298 H
  H12 0.77352 0.42946 0.72743 H
  H13 0.83933 0.38596 0.59839 H
  N3 0.54720 0.46890 0.75750 N
  C41 0.56660 0.43625 0.85330 C
  C42 0.58385 0.39195 0.96425 C
  H27 0.61295 0.34140 0.91460 H
  H28 0.51125 0.39585 1.00335 H
  H29 0.64075 0.40555 1.06130 H