#------------------------------------------------------------------------------
#$Date: 2023-03-26 10:09:57 +0200 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/99/9009904.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9009904
loop_
_publ_author_name
'Aurivillius, K.'
'Folkmarson, L.'
_publ_section_title
;
 The crystal structure of terlinguaite Hg4O2Cl2
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              2529
_journal_page_last               2540
_journal_paper_doi               10.3891/acta.chem.scand.22-2529
_journal_volume                  22
_journal_year                    1968
_chemical_compound_source        'Terlingua, Texas, USA'
_chemical_formula_sum            'Cl Hg2 O'
_chemical_name_mineral           Terlinguaite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 143.81
_cell_angle_gamma                90
_cell_length_a                   19.515
_cell_length_b                   5.915
_cell_length_c                   9.478
_cell_volume                     646.002
_database_code_amcsd             0011911
_exptl_crystal_density_diffrn    9.308
_cod_original_formula_sum        'Hg2 O Cl'
_cod_database_code               9009904
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Hg1 0.01480 0.01188 0.01634 -0.00069 0.02516 -0.00117
Hg2 0.01951 0.00904 0.02031 0.00000 0.03398 0.00000
Hg3 0.02691 0.01081 0.02618 0.00104 0.04639 -0.00235
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Hg1 0.25000 0.25000 0.00000 ?
Hg2 0.00000 0.59100 0.25000 ?
Hg3 0.04900 0.19460 0.20160 ?
O 0.07900 0.17900 0.72200 0.00722
Cl 0.19460 0.29500 0.24400 0.01646
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0011911