#------------------------------------------------------------------------------
#$Date: 2008-04-05 09:13:02 +0100 (Sat, 05 Apr 2008) $
#$Revision: 340 $
#$URL: svn://www.crystallography.net/cod/cif/2/2101079.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2101079
loop_
_publ_author_name
'F\'abry, J.'
'Breczewski, T.'
'Madariaga, G.'
_publ_section_title
;
 Structure determination of the ferroelastic phase of K~3~Na(CrO~4~)~2~
 at 200 and 230 K and the redetermination of its parent phase at 290 K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              13
_journal_page_last               22
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Cr2 K3 Na O8'
_chemical_formula_weight         373.29
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 89.967(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.1170(10)
_cell_length_b                   5.843(2)
_cell_length_c                   15.024(2)
_cell_volume                     888.1
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.857
_exptl_crystal_density_diffrn    2.783
_exptl_crystal_F_000             720
_[local]_cod_data_source_file    al0554.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cr(1A) .16530(10) .49082(4) .13670(3)
K(1A) .1683(2) .48908(8) .41610(4)
K(2A) .0 .9684(2) .25
Na(1A) .0 .0 .0
O(1A) .1700(10) .5245(3) .2438(2)
O(2A) .0866(6) .7082(7) .0903(3)
O(3A) .0870(5) .2541(7) .1098(3)
O(4A) .3168(5) .4810(9) .0956(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
K(1) O(1) 2.597(3)
K(1) O(2)i 2.881(6)
K(1) O(2)iv 2.975(6)
K(1) O(3)iv 2.945(6)
K(1) O(3)i 2.952(6)
K(1) O(4)iv 2.884(6)
K(1) O(4)ii 2.978(6)
K(1) O(2)iii 2.976(5)
K(1) O(4)iii 3.092(10)
K(1) O(3)iii 3.376(5)
K(2) O(2)v 2.973(5)
K(2) O(2)vii 2.973(5)
K(2) O(3)i 2.827(5)
K(2) O(3) 2.827(5)
K(2) O(4)vi 2.971(9)
K(2) O(4)ii 2.971(9)
K(2) O(1)vi 3.357(12)
K(2) O(1)v 3.113(7)
K(2) O(1)i 3.677(6)
K(2) O(1)ii 3.357(12)
K(2) O(1)vii 3.113(7)
Na O(2) 2.349(5)
Na O(2)viii 2.349(5)
Na O(3)ix 2.389(5)
Na O(3) 2.389(5)
Na O(4)vi 2.347(9)
Na O(4)x 2.347(9)
Cr O(1) 1.622(3)
Cr O(2) 1.653(5)
Cr O(3) 1.644(5)
Cr O(4) 1.653(6)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1) Cr O(2) 109.9(3)
O(1) Cr O(3) 111.1(3)
O(1) Cr O(4) 111.3(6)
O(2) Cr O(3) 107.9(3)
O(2) Cr O(4) 108.4(3)
O(3) Cr O(4) 109.0(3)