#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/26/4322660.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_4322660
loop_
_publ_author_name
'William T. A. Harrison'
'Lumei Liu'
'Allan J. Jacobson'
'Thomas Vogt'
_publ_section_title
;
 SrHg2O2Cl2, the First Strontium Mercury Oxychloride. Crystal Structure
 Determination by ab Initio Powder Methods
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              834
_journal_page_last               835
_journal_paper_doi               10.1021/ic9706008
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'Cl2 Hg2 O2 Sr'
_chemical_formula_weight         591.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 102.4412(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.9612(4)
_cell_length_b                   7.03925(28)
_cell_length_c                   8.3028(4)
_cell_volume                     568.52(4)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.8857
_refine_ls_goodness_of_fit_all   2.03
_refine_ls_number_parameters     58
_cod_data_source_file            ic9706008.cif
_cod_data_source_block           HGSR
_cod_original_cell_volume        568.51(7)
_cod_original_formula_sum        ' Sr1 Hg2 O2 Cl2 '
_cod_database_code               4322660
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x+1/2,+y+1/2,-z+1/2
-x,-y,-z
+x+1/2,-y+1/2,+z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Sr(1) .3733(5) .6223(6) .7240(6) 1.0 Uiso .0059(12) 4
Hg(1) .36741(33) .1648(5) .4722(4) 1.0 Uiso .0093(8) 4
Hg(2) .10336(31) .4347(5) .3712(4) 1.0 Uiso .0103(8) 4
Cl(1) .1160(4) .1025(5) .1579(5) 1.0 Uiso .0118(11) 4
Cl(2) .3724(4) .3221(6) .9662(5) 1.0 Uiso .0106(10) 4
O(1) .0039(6) .4255(10) .8324(7) 1.0 Uiso .0061(14) 4
O(2) .2304(5) .3213(9) .5781(7) 1.0 Uiso .0068(14) 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
SR 4.0
HG 8.0
CL 8.0
O 8.0
