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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1010948.cif $
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#
# 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_1010948
_chemical_name_systematic          'Mercury(I) chloride'
_chemical_name_mineral             'Calomel'
_chemical_formula_structural       'Hg2 Cl2'
_chemical_formula_sum              'Cl2 Hg2'
_publ_section_title
;
Die Anordnung der Atome in den tetragonalen Kristallen der einwertigen
Quecksilberhalogenide Hg2 Cl2, Hg2 Br2, Hg2 J2. Berechnung der
optischen Doppelbrechung von Hg2 Cl2.
;
_publ_author_name                  'Hylleraas, E'
_journal_name_full                 'Zeitschrift fuer Physik'
_journal_coden_ASTM                ZEPYAA
_journal_volume                    36
_journal_year                      1926
_journal_page_first                859
_journal_page_last                 896
_cell_length_a                     4.464
_cell_length_b                     4.464
_cell_length_c                     10.9
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       217.2
_cell_formula_units_Z              2
_exptl_crystal_density_meas        7.18
_symmetry_space_group_name_H-M     'I 4/m m m'
_symmetry_Int_Tables_number        139
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,z'
  'x,-y,z'
  '-y,x,z'
  'y,-x,z'
  'y,x,z'
  '-y,-x,z'
  '-x,-y,-z'
  'x,y,-z'
  'x,-y,-z'
  '-x,y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '-y,-x,-z'
  'y,x,-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '1/2+y,1/2+x,1/2+z'
  '1/2-y,1/2-x,1/2+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
  '1/2-y,1/2-x,1/2-z'
  '1/2+y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Hg1+   1.000
  Cl1-  -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
  Hg1   Hg1+   4 e 0. 0. 0.117(5) 1.  0 d
  Cl1   Cl1-   4 e 0. 0. 0.347(8) 1.  0 d