#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/16/1001624.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_1001624
_chemical_name_systematic          'Cadmium iodide arsenide (4/3/2)'
_chemical_formula_structural       'Cd4 As2 I3'
_chemical_formula_sum              'As2 Cd4 I3'
_publ_section_title                'Structure de Cd4 As2 I3'
loop_
_publ_author_name
  'Gallay, J'
  'Allais, G'
  'Deschanvres, A'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    31
_journal_year                      1975
_journal_page_first                2274
_journal_page_last                 2276
_cell_length_a                     12.993(1)
_cell_length_b                     12.993(1)
_cell_length_c                     12.993(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2193.5
_cell_formula_units_Z              8
_exptl_crystal_density_meas        5.93(3)
_symmetry_space_group_name_H-M     'P a -3'
_symmetry_Int_Tables_number        205
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  'y,z,x'
  '1/2-y,-z,1/2+x'
  '1/2+y,1/2-z,-x'
  '-y,1/2+z,1/2-x'
  'z,x,y'
  '-z,1/2+x,1/2-y'
  '1/2-z,-x,1/2+y'
  '1/2+z,1/2-x,-y'
  '-x,-y,-z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,y,1/2-z'
  '-y,-z,-x'
  '1/2+y,z,1/2-x'
  '1/2-y,1/2+z,x'
  'y,1/2-z,1/2+x'
  '-z,-x,-y'
  'z,1/2-x,1/2+y'
  '1/2+z,x,1/2-y'
  '1/2-z,1/2+x,y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  I1-   -1.000
  Cd2+   2.000
  As3-  -3.000
  As2-  -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  I1    I1-   24 d 0.1862(2) 0.4369(2) 0.2567(2) 1.  0 d
  Cd1   Cd2+  24 d 0.0341(3) 0.0048(3) 0.2583(3) 1.  0 d
  Cd2   Cd2+   8 c 0.2176(3) 0.2176(3) 0.2176(3) 1.  0 d
  As1   As3-   8 c 0.1033(3) 0.1033(3) 0.1033(3) 1.  0 d
  As2   As2-   8 c 0.4467(3) 0.4467(3) 0.4467(3) 1.  0 d
_refine_ls_R_factor_all            0.08
_cod_database_code 1001624