#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/1/1100000.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_1100000
_audit_update_record
; 18:43:25 03-JUL-2002  Initial CIF as created by GSAS2CIF
  Olaf Reckeweg
  Department of Chemistry & Chemical Biolo
  Cornell University
  Ithaca, NY 14853
;
_publ_section_title
;CuCN HT annealed at 330 C
;
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 m h'
loop_
_publ_author_name
'Olaf Reckeweg'
_chemical_formula_sum              'Cu1 C1 N1'
_refine_ls_number_parameters           14
_refine_ls_goodness_of_fit_all         1519.54
_pd_phase_name                         CuCN
_cell_length_a                         6.027318(29)
_cell_length_b                         6.027318
_cell_length_c                         4.82861(13)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_symmetry_cell_setting                 trigonal
loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   CU  3.0
                   C   3.0
                   N   3.0
loop_  _pd_phase_id
_pd_phase_block_id      PHASE 1
_pd_instr_radiation_probe              x-ray
_diffrn_radiation_polarisn_ratio       .5
loop_ _diffrn_radiation_wavelength
      _diffrn_radiation_wavelength_wt
      _diffrn_radiation_type
                      1.540590      1.000   K\a~1~
                      1.540590       .500   K\a~2~
_pd_proc_info_datetime                 "18:43:40 03-JUL-2002"
_pd_calc_method                        "Rietveld Refinement"
_pd_meas_2theta_range_min              20.01
_pd_meas_2theta_range_max              109.997
_pd_meas_2theta_range_inc              .029
_pd_proc_2theta_range_min              20.01
_pd_proc_2theta_range_max              109.997
_pd_proc_2theta_range_inc              .029
loop_ _symmetry_equiv_pos_as_xyz
   +x,+y,+z -y,x-y,+z y-x,-x,+z y-x,+y,+z -y,-x,+z +x,x-y,+z -x,-y,-z +y,y-x,-z
   x-y,+x,-z x-y,-y,-z +y,+x,-z -x,y-x,-z +x+1/3,+y+2/3,+z+2/3
   -y+1/3,x-y+2/3,+z+2/3 y-x+1/3,-x+2/3,+z+2/3 y-x+1/3,+y+2/3,+z+2/3
   -y+1/3,-x+2/3,+z+2/3 +x+1/3,x-y+2/3,+z+2/3 -x+2/3,-y+1/3,-z+1/3
   +y+2/3,y-x+1/3,-z+1/3 x-y+2/3,+x+1/3,-z+1/3 x-y+2/3,-y+1/3,-z+1/3
   +y+2/3,+x+1/3,-z+1/3 -x+2/3,y-x+1/3,-z+1/3 +x+2/3,+y+1/3,+z+1/3
   -y+2/3,x-y+1/3,+z+1/3 y-x+2/3,-x+1/3,+z+1/3 y-x+2/3,+y+1/3,+z+1/3
   -y+2/3,-x+1/3,+z+1/3 +x+2/3,x-y+1/3,+z+1/3 -x+1/3,-y+2/3,-z+2/3
   +y+1/3,y-x+2/3,-z+2/3 x-y+1/3,+x+2/3,-z+2/3 x-y+1/3,-y+2/3,-z+2/3
   +y+1/3,+x+2/3,-z+2/3 -x+1/3,y-x+2/3,-z+2/3
loop_ _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
CU1      .0           .0           .0          1.0        Uiso    .0770(10)    3
C2       .0           .0           .4016(14)    .5        Uiso    .1098(28)    6
N3       .0           .0           .4016(14)    .5        Uiso    .1098(28)    6