#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1101018.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_1101018
_journal_name_full 'Zeitschrift fuer Naturforschung B (2003), 58, 155-158.'
_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            'C Cu N'
_[local]_cod_chemical_formula_sum_orig 'Cu1 C1 N1'
_refine_ls_number_parameters           14
_refine_ls_goodness_of_fit_all         1519.54
_pd_phase_name                         CuCN
_symmetry_cell_setting                 trigonal
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'
_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
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_ _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