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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/18/1001837.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_1001837
_chemical_name_systematic          'Cadmium arsenide iodide (2/3/1)'
_chemical_formula_structural       'Cd2 As3 I'
_chemical_formula_sum              'As3 Cd2 I'
_publ_section_title
;
Structure de l'iodure de cadmium et d'arsenic Cd2 As3 I
;
loop_
_publ_author_name
  'Rebbah, A'
  'Leclaire, A'
  'Yazbeck, J'
  'Deschanvres, A'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    35
_journal_year                      1979
_journal_page_first                2197
_journal_page_last                 2199
_cell_length_a                     8.436(1)
_cell_length_b                     9.594(2)
_cell_length_c                     7.952(2)
_cell_angle_alpha                  90
_cell_angle_beta                   100.65(2)
_cell_angle_gamma                  90
_cell_volume                       632.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 c 1'
_symmetry_Int_Tables_number        9
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  I0     0.000
  Cd0    0.000
  As0    0.000
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    I0     4 a 0.2437(3) 0.37342(6) 0.0341(4) 1.  0 d
  Cd1   Cd0    4 a 0. 0.1451(2) 0. 1.  0 d
  Cd2   Cd0    4 a 0.4907(1) 0.1432(2) 0.0807(1) 1.  0 d
  As1   As0    4 a 0.1203(3) 0.0479(2) 0.3176(3) 1.  0 d
  As2   As0    4 a -0.2582(3) 0.2905(1) 0.0390(4) 1.  0 d
  As3   As0    4 a 0.3693(3) 0.0469(2) -0.2427(3) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  I1    0.00485(6) -0.00037(12) 0.00173(6) 0.00310(4) -0.00025(16) 0.01189(13)
  Cd1   0.00563(18) 0.00114(13) 0.00224(14) 0.00414(14) 0.00022(16) 0.00816(22)
  Cd2   0.00558(18) -0.00191(13) 0.00179(15) 0.00462(15) 0.00053(16) 0.00877(25)
  As1   0.00456(22) 0.00075(14) 0.00052(18) 0.00368(20) 0.00046(16) 0.00448(25)
  As2   0.00338(8) -0.00010(17) 0.00127(6) 0.00243(6) 0.00017(22) 0.00584(10)
  As3   0.00384(19) 0.00123(13) 0.00144(17) 0.00254(16) 0.00055(15) 0.00595(26)
_refine_ls_R_factor_all            0.08
_cod_database_code 1001837
_journal_paper_doi 10.1107/S0567740879008773