#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001319.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_1001319
_chemical_name_systematic          'TRICADMIUM PHOSPHIDE TRIIODIDE'
_chemical_formula_structural       '(CD3 P I3).5'
_chemical_formula_sum              'Cd1.5 I1.5 P.5'
_publ_section_title
;
Etude structurale des composes Cd~3~ Y X~3~ (Y=As, P$, X=Cl, Br, I)
;
loop_
_publ_author_name
  'Rebbah, A'
  'Yazbeck, J'
  'Deschanvres, A'
_journal_name_full                 'Revue de Chimie Minerale'
_journal_coden_ASTM                RVCMA8
_journal_volume                    19
_journal_year                      1981
_journal_page_first                43
_journal_page_last                 53
_cell_length_a                     4.422(9)
_cell_length_b                     4.422(9)
_cell_length_c                     7.24(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       122.6
_cell_formula_units_Z              1
_exptl_crystal_density_meas        5.1
_symmetry_space_group_name_H-M     'P 63 m c'
_symmetry_Int_Tables_number        186
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cd2+   2.000
  I1-   -1.000
  P3-   -3.000
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+   2 b -0.66667 -0.33333 0. 0.75  0 d
  I1    I1-    2 b -0.66667 -0.33333 0.373 0.75  0 d
  P1    P3-    2 b -0.66667 -0.33333 0.373 0.25  0 d
_refine_ls_R_factor_all            0.056