#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/78/9007828.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_9007828
loop_
_publ_author_name
'Dommann, A.'
'Vetsch, H.'
'Hulliger, F.'
_publ_section_title
;
 Structure of LaCr(CN)6.5H2O
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1994
_journal_page_last               1996
_journal_paper_doi               10.1107/S0108270190002694
_journal_volume                  46
_journal_year                    1990
_chemical_formula_structural     LaCr(CN)6.5H2O
_chemical_formula_sum            'C6 Cr La N6 O5'
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.7053
_cell_length_b                   7.7053
_cell_length_c                   14.8155
_cell_formula_units_Z            2
_cell_volume                     761.774
_database_code_amcsd             0010190
_exptl_crystal_density_diffrn    1.862
_cod_original_formula_sum        'La Cr C6 N6 O5'
_cod_database_code               9007828
_amcsd_formula_title             LaCr(CN)6.5H2O
loop_
_space_group_symop_operation_xyz
x,y,z
-x+y,-x,1/2-z
x-y,x,1/2+z
y,-x+y,-z
-y,x-y,z
x,y,1/2-z
-x,-y,1/2+z
x-y,x,-z
-x+y,-x,z
-y,x-y,1/2-z
y,-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
La 0.33333 0.66667 0.25000 0.01200
Cr 0.00000 0.00000 0.00000 0.01200
C 0.10920 0.25160 0.08070 0.02700
N 0.21990 0.83020 0.12540 0.04500
O1 0.33333 0.66667 0.90970 0.06900
O2 0.48900 0.43650 0.25000 0.05800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010190
