#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007344.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_2007344
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  704
_journal_page_last  706
_publ_section_title
;
Caesium Nickel(II) Trichloride, CsNiCl~3~, and Tricaesium
Nickel(II) Pentachloride, Cs~3~NiCl~5~
;
loop_
_publ_author_name
  'Sassmannshausen, Markus'
  'Lutz, Heinz Dieter'
_chemical_name_common  'Caesium nickel chloride'
_chemical_formula_moiety  'Cs Ni Cl3 '
_chemical_formula_sum  'Cl3 Cs Ni'
_chemical_formula_weight  297.97
_symmetry_cell_setting  'hexagonal'
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  '-x, -y, z+1/2'
  'y, -x+y, z+1/2'
  'x-y, x, z+1/2'
  'y, x, -z'
  'x-y, -y, -z'
  '-x, -x+y, -z'
  '-y, -x, -z+1/2'
  '-x+y, y, -z+1/2'
  'x, x-y, -z+1/2'
  '-x, -y, -z'
  'y, -x+y, -z'
  'x-y, x, -z'
  'x, y, -z-1/2'
  '-y, x-y, -z-1/2'
  '-x+y, -x, -z-1/2'
  '-y, -x, z'
  '-x+y, y, z'
  'x, x-y, z'
  'y, x, z-1/2'
  'x-y, -y, z-1/2'
  '-x, -x+y, z-1/2'
_cell_length_a  7.1710(10)
_cell_length_b  7.1710(10)
_cell_length_c  5.944(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  264.71(14)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.738
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .0144
_refine_ls_wR_factor_obs  .0304
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Cs  .3333  .6667  .7500  .02572(10) Uani d S 1 . Cs
  Ni  .0000  .0000  .0000  .01536(11) Uani d S 1 . Ni
  Cl  .15346(4)  .30692(4)  .2500  .01883(11) Uani d S 1 . Cl
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Cs  .02255(11)  .02255(11)  .0321(2)  .01127(5)  .000  .000
  Ni  .01680(13)  .01680(13)  .0125(2)  .00840(7)  .000  .000
  Cl  .0215(2)  .0215(2)  .0172(2)  .0135(2)  .000  .000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cs Cl 13_566 3.5893(5) yes
  Cs Cl 14_566 3.5893(5) ?
  Cs Cl 15_556 3.5893(5) ?
  Cs Cl 15_666 3.5893(5) ?
  Cs Cl 14_556 3.5893(5) ?
  Cs Cl 13_666 3.5892(5) ?
  Cs Cl 3_566 3.7181(12) yes
  Cs Cl 3_565 3.7181(13) ?
  Cs Cl . 3.7181(13) ?
  Cs Cl 1_556 3.7181(12) ?
  Cs Cl 2_666 3.7181(12) ?
  Cs Cl 2_665 3.7181(13) ?
  Ni Cl . 2.4169(6) yes
  Ni Cl 13 2.4169(6) ?
  Ni Cl 15 2.4169(6) ?
  Ni Cl 3 2.4169(6) ?
  Ni Cl 14 2.4169(6) ?
  Ni Cl 2 2.4169(6) ?
  Ni Ni 4 2.9720(15) ?
  Ni Ni 4_554 2.9720(15) ?
  Ni Cs 13_566 4.3988(6) ?
  Ni Cs 1_544 4.3988(6) ?
  Ni Cs 1_554 4.3988(6) ?
  Ni Cs 13_556 4.3988(6) ?
  Cl Ni 4 2.4169(6) ?
  Cl Cs 13_566 3.5892(5) ?
  Cl Cs 13_666 3.5893(5) ?
  Cl Cs 1_554 3.7181(12) ?