#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/14/1001418.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_1001418
_chemical_name_systematic          'Mercury phosphide iodide (9/5/6)'
_chemical_formula_structural       'Hg9 P5 I6'
_chemical_formula_sum              'Hg9 I6 P5'
_publ_section_title
;
Hg~9~P~5~I~6~: a new mercury(I,II) structural determination
;
loop_
_publ_author_name
  'Ledesert, M'
  'Rebbah, A'
  'Labbe, P'
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_coden_ASTM                ZEKRDZ
_journal_volume                    192
_journal_year                      1990
_journal_page_first                223
_journal_page_last                 231
_cell_length_a                     13.112(5)
_cell_length_b                     12.486(2)
_cell_length_c                     17.031(3)
_cell_angle_alpha                  90
_cell_angle_beta                   119.90(2)
_cell_angle_gamma                  90
_cell_volume                       2417.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Hg2+   2.000
  Hg1+   1.000
  I1-   -1.000
  P3-   -3.000
  P2-   -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
  Hg1   Hg2+   2 a 0. 0. 0. 1.  0 d
  Hg2   Hg2+   2 d 0.5 0.5 0. 1.  0 d
  Hg3   Hg2+   4 e 0.0986(3) 0.1764(3) 0.8115(2) 1.  0 d
  Hg4   Hg2+   4 e 0.6452(3) -0.1819(3) 0.7207(2) 1.  0 d
  Hg5   Hg2+   4 e 0.2114(3) -0.2700(4) 0.5343(2) 1.  0 d
  Hg6   Hg2+   4 e 0.4446(3) 0.0579(3) 0.6981(2) 1.  0 d
  Hg7   Hg2+   4 e 0.1250(3) -0.0990(3) 0.7113(2) 1.  0 d
  Hg8   Hg2+   4 e 0.2411(3) -0.3971(3) 0.7642(2) 1.  0 d
  Hg9   Hg2+   4 e 0.1239(4) 0.3140(4) 0.0549(3) 1.  0 d
  Hg10  Hg1+   4 e 0.4005(3) 0.4768(4) 0.4324(3) 1.  0 d
  I1    I1-    4 e 0.6122(4) 0.1899(5) 0.2724(4) 1.  0 d
  I2    I1-    4 e 0.3115(5) 0.2860(5) -0.0247(4) 1.  0 d
  I3    I1-    4 e 0.3449(5) -0.2509(6) 0.9575(4) 1.  0 d
  I4    I1-    4 e -0.0471(4) -0.1122(5) 0.8060(3) 1.  0 d
  I5    I1-    4 e 0.0936(6) -0.0285(6) 0.4404(5) 1.  0 d
  I6    I1-    4 e 0.7068(4) 0.5153(5) 0.4114(4) 1.  0 d
  P1    P3-    4 e 0.584(1) 0.505(2) 0.160(1) 1.  0 d
  P2    P2-    4 e 0.928(2) 0.289(2) 0.325(1) 1.  0 d
  P3    P2-    4 e 0.291(2) 0.355(2) 0.208(1) 1.  0 d
  P4    P2-    4 e 0.965(2) 0.307(2) 0.459(1) 1.  0 d
  P5    P2-    4 e 0.226(1) 0.437(2) 0.286(1) 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
  Hg1   0.050(2) 0.011(3) 0.027(2) 0.014(3) 0.010(3) 0.034(2)
  Hg2   0.028(2) 0.010(3) 0.010(1) 0.041(4) 0.006(3) 0.019(2)
  Hg3   0.032(1) 0.012(2) 0.0319(9) 0.032(2) 0.005(2) 0.046(1)
  Hg4   0.039(1) 0.006(2) 0.030(1) 0.015(2) 0.007(2) 0.058(2)
  Hg5   0.043(1) -0.014(2) 0.0447(9) 0.052(3) -0.007(2) 0.062(2)
  Hg6   0.030(1) 0.005(2) 0.0331(9) 0.025(2) -0.004(2) 0.055(2)
  Hg7   0.049(2) -0.013(2) 0.032(1) 0.021(2) -0.016(2) 0.043(2)
  Hg8   0.022(1) 0.004(2) 0.015(1) 0.031(2) 0.005(2) 0.039(2)
  Hg9   0.060(2) -0.043(3) 0.021(2) 0.083(3) -0.037(3) 0.044(2)
  Hg10  0.024(2) -0.001(2) 0.007(1) 0.058(3) -0.026(2) 0.042(2)
  I1    0.017(2) .000(3) 0.019(1) 0.018(3) .000(3) 0.043(3)
  I2    0.033(2) -0.010(3) 0.026(2) 0.031(4) -0.002(3) 0.048(3)
  I3    0.053(2) -0.001(3) 0.046(2) 0.036(4) -0.006(3) 0.058(3)
  I4    0.033(2) 0.005(3) 0.021(1) 0.018(3) 0.001(3) 0.026(2)
  I5    0.049(4) 0.005(4) 0.014(3) 0.032(5) 0.015(4) 0.076(5)
  I6    0.043(2) 0.013(3) 0.034(2) 0.029(4) 0.008(3) 0.049(3)
_refine_ls_R_factor_all            0.046
_cod_database_code 1001418