#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/77/9007776.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_9007776
loop_
_publ_author_name
'Bell, A. M. T.'
'Smith, A. J.'
_publ_section_title
;
 Structure of hexaaquadichloroyttrium(III) chloride
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              960
_journal_page_last               962
_journal_paper_doi               10.1107/S0108270189009236
_journal_volume                  46
_journal_year                    1990
_chemical_formula_structural     YCl2(H2O)6Cl
_chemical_formula_sum            'Cl3 O6 Y'
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.768
_cell_angle_gamma                90
_cell_length_a                   7.8346
_cell_length_b                   6.4729
_cell_length_c                   9.5817
_cell_formula_units_Z            2
_cell_volume                     484.862
_database_code_amcsd             0010136
_exptl_crystal_density_diffrn    1.995
_cod_original_formula_sum        'Y Cl3 O6'
_cod_database_code               9007776
_amcsd_formula_title             YCl2(H2O)6Cl
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,y,1/2-z
1/2+x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
Y1 0.25000 0.15560 0.25000 0.01700 0
Cl1 0.26050 -0.16020 0.06030 0.02800 0
Cl2 0.75000 -0.37480 0.25000 0.03000 0
O1 0.10710 0.29990 0.43620 0.02900 2
O2 0.08940 0.42470 0.14600 0.02900 2
O3 -0.03910 0.05300 0.21810 0.02900 2
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010136
