#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011406.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_2011406
_journal_name_full               'Acta Crystallographica, Section C'
_journal_year                    2000
_journal_volume                  56
_journal_page_first              1181
_journal_page_last               1182
_publ_section_title
;
Potassium sodium tin selenide, K~3~NaSn~3~Se~8~
;
_space_group_IT_number           125
_symmetry_space_group_name_Hall  '-P 4a 2b'
_symmetry_space_group_name_H-M   'P 4/n b m :2'
_[local]_cod_cif_authors_sg_H-M  'P 4/n b m'
loop_
_publ_author_name
'Chen, Xuean'
'Huang, Xiaoying'
'Li, Jing'
_chemical_formula_moiety         'K3 Na Sn3 Se8'
_chemical_formula_sum            'K3 Na Se8 Sn3'
_chemical_formula_weight         1128.04
_symmetry_cell_setting           tetragonal
_cell_length_a                   8.1210(10)
_cell_length_b                   8.1210(10)
_cell_length_c                   13.672(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     901.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_exptl_crystal_density_diffrn    4.155
_diffrn_ambient_temperature      293(2)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x+1/2, y, -z'
'x, -y+1/2, -z'
'y, x, -z'
'-y+1/2, -x+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x-1/2, -y, z'
'-x, y-1/2, z'
'-y, -x, z'
'y-1/2, x-1/2, 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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Sn1 0.75 0.25 0.5 .0204(4) Uani d S 1 . . Sn
Sn2 0.75 0.25 0.24580(7) .0196(3) Uani d S 1 . . Sn
Se1 0.91418(11) 0.08582(11) 0.37801(8) .0222(3) Uani d S 1 . . Se
Se2 0.56892(11) 0.06892(11) 0.14732(8) .0225(4) Uani d S 1 . . Se
K1 0.25 0.25 0 .0396(15) Uani d S 1 . . K
K2 0.25 0.25 0.2773(3) .0309(9) Uani d S 1 . . K
Na 0.75 0.25 0 .033(3) Uani d S 1 . . Na
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
Sn1 .0258(6) .0258(6) .0095(6) 0 0 0
Sn2 .0233(4) .0233(4) .0121(5) -.0052(5) 0 0
Se1 .0250(4) .0250(4) .0165(5) .0037(5) .0002(3) -.0002(3)
Se2 .0244(4) .0244(4) .0187(6) -.0039(5) -.0012(3) -.0012(3)
K1 .041(2) .041(2) .036(3) 0 0 0
K2 .0268(12) .0268(12) .039(2) 0 0 0
Na .046(4) .046(4) .007(4) 0 0 0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 Se1 12_656 2.5170(10) yes
Sn1 Se1 2_655 2.5170(10) yes
Sn1 Se1 . 2.5170(10) yes
Sn1 Se1 11_666 2.5170(10) yes
Sn2 Se2 . 2.4770(10) yes
Sn2 Se2 2_655 2.4770(10) yes
Sn2 Se1 2_655 2.6120(10) yes
Sn2 Se1 . 2.6120(10) yes
Sn2 Na . 3.3606(12) no
Sn2 K2 13_665 4.0833(7) no
Sn2 K2 1_655 4.0833(7) no
Sn2 K2 . 4.0833(7) no
Sn2 K2 13_655 4.0833(7) no
Se1 K2 13_655 3.3332(18) no
Se1 K2 1_655 3.3332(18) no
Se2 K2 13_655 3.468(2) no
Se2 K1 9_655 3.5955(8) no
K1 Se2 . 3.5955(8) yes
K1 Se2 3 3.5955(8) yes
K1 Se2 12 3.5955(8) yes
K1 Se2 11_665 3.5955(8) yes
K1 Se2 10_565 3.5955(8) yes
K1 Se2 9_655 3.5955(8) yes
K1 Se2 2 3.5955(8) yes
K1 Se2 4 3.5955(8) yes
K1 K2 5 3.792(4) no
K1 K2 . 3.792(4) no
K1 Na 9_665 4.0605(5) no
K1 Na . 4.0605(5) no
K2 Se1 2_655 3.333(2) yes
K2 Se1 4_565 3.333(2) yes
K2 Se1 1_455 3.333(2) yes
K2 Se1 3_545 3.333(2) yes
K2 Se2 . 3.468(2) yes
K2 Se2 4 3.468(2) yes
K2 Se2 3 3.468(2) yes
K2 Se2 2 3.468(2) yes
K2 Sn2 3_545 4.0833(7) no
K2 Sn2 1_455 4.0833(7) no
Na Se2 . 2.8950(10) yes
Na Se2 2_655 2.8950(10) yes
Na Se2 11_665 2.8950(10) yes
Na Se2 12_655 2.8950(10) yes
Na Sn2 11_665 3.3606(12) no
Na K1 9_665 4.0605(5) no
Na K1 1_655 4.0605(5) no
Na K1 9_655 4.0605(5) no
_cod_database_code 2011406