#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012331.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_2012331
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1237
_journal_page_last  1238
_publ_section_title
;
Potassium silver tin selenide, K~2~Ag~2~Sn~2~Se~6~
;
loop_
_publ_author_name
  'Guo, Hongyou'
  'Li, Zhenghe'
  'Yang, Lin'
  'Wang, Ping'
  'Huang, Xiaoying'
  'Li, Jing'
_chemical_formula_moiety  'Ag2 K2 Se6 Sn2'
_chemical_formula_sum  'Ag2 K2 Se6 Sn2'
_chemical_formula_iupac  'K2 Ag2 Sn2 Se6'
_chemical_formula_weight  1005.08
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'P 4/m c c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  '-y, x, z'
  'y, -x, z'
  '-x, y, -z+1/2'
  'x, -y, -z+1/2'
  'y, x, -z+1/2'
  '-y, -x, -z+1/2'
  '-x, -y, -z'
  'x, y, -z'
  'y, -x, -z'
  '-y, x, -z'
  'x, -y, z-1/2'
  '-x, y, z-1/2'
  '-y, -x, z-1/2'
  'y, x, z-1/2'
_cell_length_a  8.1730(10)
_cell_length_b  8.1730(10)
_cell_length_c  20.278(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1354.5(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  4.929
_diffrn_ambient_temperature  293(2)
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  .0000  .5000  .087649(19)  .01738(16) Uani d S 1 . . Sn
  Ag1  .0000  .31209(11)  .2500  .0455(3) Uani d S 1 . . Ag
  Se1  -.15436(13)  .33021(13)  .0000  .0191(2) Uani d S 1 . . Se
  Se2  .19114(9)  .32614(9)  .15433(2)  .02159(18) Uani d . 1 . . Se
  K1  .0000  .0000  .09381(13)  .0277(7) Uani d S 1 . . K
  K2  .5000  .5000  .2500  .0419(13) Uani d S 1 . . K
  K3  .5000  .5000  .0531(3)  .0338(15) Uani d SP  .50 . . K
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  .0230(4)  .0186(4)  .01051(18)  .0022(3)  .000  .000
  Ag1  .0609(7)  .0511(7)  .0244(3)  .000  .0185(5)  .000
  Se1  .0221(6)  .0202(6)  .0149(3)  -.0015(4)  .000  .000
  Se2  .0226(5)  .0254(5)  .0168(2)  .0038(3)  -.0022(3)  .0005(3)
  K1  .0225(11)  .0225(11)  .0380(14)  .000  .000  .000
  K2  .031(2)  .031(2)  .063(3)  .000  .000  .000
  K3  .025(2)  .025(2)  .052(3)  .000  .000  .000
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 Se2 . 2.5075(7) y
  Sn1 Se2 2_565 2.5075(7) y
  Sn1 Se1 . 2.5839(8) y
  Sn1 Se1 9_565 2.5839(8) y
  Sn1 K1 1_565 4.0884(5) ?
  Sn1 K1 . 4.0884(5) ?
  Sn1 K3 1_455 4.1460(11) ?
  Sn1 K3 . 4.1460(11) ?
  Ag1 Se2 5 2.4935(7) y
  Ag1 Se2 . 2.4935(7) y
  Ag1 Ag1 2_565 3.0717(19) y
  Ag1 K1 . 4.067(2) ?
  Ag1 K1 5 4.067(2) ?
  Se1 Sn1 9_565 2.5839(8) ?
  Se1 K3 9_565 3.327(2) ?
  Se1 K3 1_455 3.327(2) ?
  Se1 K1 9 3.5347(17) ?
  K1 Se1 . 3.5347(18) ?
  K1 Se2 . 3.3244(13) ?
  K1 Se2 2 3.3244(13) ?
  K1 Se2 4 3.3244(13) ?
  K1 Se2 3 3.3244(13) ?
  K1 Se1 3 3.5347(18) ?
  K1 Se1 9 3.5347(17) ?
  K1 Se1 11 3.5347(18) ?
  K1 K1 9 3.805(5) ?
  K1 Ag1 4 4.067(2) ?
  K1 Ag1 2 4.067(2) ?
  K2 Se2 . 3.4864(8) ?
  K2 Se2 8_665 3.4864(8) ?
  K2 Se2 3_655 3.4864(8) ?
  K2 Se2 5_655 3.4864(8) ?
  K2 Se2 7 3.4864(8) ?
  K2 Se2 2_665 3.4864(8) ?
  K2 Se2 4_565 3.4864(8) ?
  K2 Se2 6_565 3.4864(8) ?
  K2 K3 5_655 3.992(6) ?
  K2 K3 . 3.992(6) ?
  K3 K3 9_665 2.155(12) ?
  K3 Se1 11 3.327(2) ?
  K3 Se1 3_665 3.327(2) ?
  K3 Se1 1_655 3.327(2) ?
  K3 Se1 9_565 3.327(2) ?
  K3 Se2 . 3.550(3) ?
  K3 Se2 2_665 3.550(3) ?
  K3 Se2 4_565 3.550(3) ?
  K3 Se2 3_655 3.550(3) ?
  K3 Sn1 1_655 4.1460(11) ?
  K3 Sn1 3_665 4.1460(11) ?