#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/13/1001322.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_1001322
_chemical_name_systematic
;
CADMIUM ARSENIDE PHOSPHIDE IODIDE (4/0.5/1.5/3)
;
_chemical_formula_structural       'CD4 AS0.5 P1.5 I3'
_chemical_formula_sum            'As0.5 Cd4 I3 P1.5'
_[local]_cod_chemical_formula_sum_orig 'As.5 Cd4 I3 P1.5'
_publ_section_title
;
Etude comparative des structures des phases Cd~4~ A~2~ I~3~ (A=As, P)
et de leur solution solide
;
loop_
_publ_author_name
  'Rebbah, A'
  'Deschanvres, A'
_journal_name_full                 'Revue de Chimie Minerale'
_journal_coden_ASTM                RVCMA8
_journal_volume                    18
_journal_year                      1981
_journal_page_first                125
_journal_page_last                 132
_cell_length_a                     12.843(5)
_cell_length_b                     12.843(5)
_cell_length_c                     12.843(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2118.4
_cell_formula_units_Z              8
_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
  Cd2+   2.000
  As2-  -2.500
  P2-   -2.500
  I1-   -1.000
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
  Cd1   Cd2+   8 c 0.2085(3) 0.2085(3) 0.2085(3) 1.  0 d
  Cd2   Cd2+  24 d 0.0351(2) 0.0149(4) 0.2756(2) 1.  0 d
  As1   As2-   8 c 0.449(1) 0.449(1) 0.449(1) 0.25  0 d
  As2   As2-   8 c 0.106(1) 0.106(1) 0.106(1) 0.25  0 d
  P1    P2-    8 c 0.449(1) 0.449(1) 0.449(1) 0.75  0 d
  P2    P2-    8 c 0.106(1) 0.106(1) 0.106(1) 0.75  0 d
  I1    I1-   24 d 0.1842(4) 0.4352(4) 0.2516(8) 1.  0 d
_refine_ls_R_factor_all            0.081
_cod_database_code 1001322