#------------------------------------------------------------------------------
#$Date: 2014-07-11 16:35:18 +0200 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001415.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_1001415
_chemical_name_systematic          'Mercury arsenide iodide (4/2/3)'
_chemical_formula_structural       'Hg4 As2 I3'
_chemical_formula_sum              'As2 Hg4 I3'
_publ_section_title                'Crystal structure of Hg~4~ As~2~ I~3~'
loop_
_publ_author_name
  'Labbe, P'
  'Ledesert, M'
  'Raveau, B'
  'Rebbah, A'
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_coden_ASTM                ZEKRDZ
_journal_volume                    187
_journal_year                      1989
_journal_page_first                117
_journal_page_last                 123
_cell_length_a                     12.999(3)
_cell_length_b                     12.999(3)
_cell_length_c                     12.999(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2196.5
_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
  Hg0    0.000
  As0    0.000
  I0     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
  Hg1   Hg0    8 c 0.22092(7) 0.22092(7) 0.22092(7) 1.  0 d
  Hg2   Hg0   24 d 0.04322(7) 0.01333(7) 0.26386(6) 1.  0 d
  As1   As0    8 c 0.10819(14) 0.10819(14) 0.10819(14) 1.  0 d
  As2   As0    8 c 0.44637(12) 0.44637(12) 0.44637(12) 1.  0 d
  I1    I0    24 d 0.18518(8) 0.43990(8) 0.25788(9) 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   0.0415(4) -0.0093(3) -0.0093(3) 0.0415(4) -0.0093(3) 0.0415(4)
  Hg2   0.0355(4) -0.0006(3) 0.0076(3) 0.0344(4) 0.0115(3) 0.0231(4)
  As1   0.0161(5) 0.0046(6) 0.0046(6) 0.0161(5) 0.0046(6) 0.0161(5)
  As2   0.0139(4) 0.0004(5) 0.0004(5) 0.0139(4) 0.0004(5) 0.0139(4)
  I1    0.0161(4) -0.0004(3) -0.0012(4) 0.0174(4) 0.0008(4) 0.0266(5)
_refine_ls_R_factor_all            0.03
_cod_database_code 1001415
_journal_paper_doi 10.1524/zkri.1989.187.1-2.117