#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008300.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_2008300
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  286
_journal_page_last  288
_publ_section_title
;
KCu~4~Se~3~
;
loop_
_publ_author_name
  'Stoll, Petra'
  'N\"ather, Christian'
  'Je\&s, Inke'
  'Bensch, Wolfgang'
_chemical_name_common  'Potassium tetracopper triselenide'
_chemical_formula_sum  'K Cu4 Se3'
_chemical_formula_weight  530.14
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'P 4/m m m'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  '-y, x, z'
  'y, -x, z'
  '-x, y, -z'
  'x, -y, -z'
  'y, x, -z'
  '-y, -x, -z'
  '-x, -y, -z'
  'x, y, -z'
  'y, -x, -z'
  '-y, x, -z'
  'x, -y, z'
  '-x, y, z'
  '-y, -x, z'
  'y, x, z'
_cell_length_a  4.0188(3)
_cell_length_b  4.0188(3)
_cell_length_c  9.7200(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  156.99(2)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  5.608
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.024
_refine_ls_wR_factor_obs  0.060
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Cu 0 1/2 0.16146(8) 0.0238(3) Uani d S 1 . Cu
  Se1 1/2 1/2 0 0.0139(3) Uani d S 1 . Se
  Se2 0 0 0.30109(7) 0.0143(3) Uani d S 1 . Se
  K 1/2 1/2 1/2 0.0210(5) Uani d S 1 . 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
  Cu 0.0266(5) 0.0173(4) 0.0276(5) 0 0 0
  Se1 0.0150(4) 0.0150(4) 0.0117(4) 0 0 0
  Se2 0.0140(3) 0.0140(3) 0.0148(4) 0 0 0
  K 0.0202(7) 0.0202(7) 0.0226(10) 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
  Cu Se2 1_565 2.4248(6) n
  Cu Se2 . 2.4248(6) y
  Cu Se1 1_455 2.5497(5) n
  Cu Se1 . 2.5497(5) y
  Cu Cu 3 2.8417(2) y
  Cu Cu 3_665 2.8417(2) n
  Cu Cu 3_655 2.8417(2) n
  Cu Cu 3_565 2.8417(2) n
  Cu K . 3.8556(7) n
  Cu K 1_455 3.8556(7) n
  Se1 Cu 11 2.5497(5) n
  Se1 Cu 9_565 2.5497(5) n
  Se1 Cu 3_665 2.5497(5) n
  Se1 Cu 1_655 2.5497(5) n
  Se1 Cu 11_565 2.5497(5) n
  Se1 Cu 9_665 2.5497(5) n
  Se1 Cu 3_655 2.5497(5) n
  Se2 Cu 3 2.4248(6) n
  Se2 Cu 1_545 2.4248(6) n
  Se2 Cu 3_655 2.4248(6) n
  Se2 K . 3.4371(4) y
  Se2 K 1_455 3.4371(4) n
  Se2 K 1_445 3.4371(4) n
  Se2 K 1_545 3.4371(4) n
  K Se2 9_666 3.4371(4) n
  K Se2 9_566 3.4371(4) n
  K Se2 9_656 3.4371(4) n
  K Se2 9_556 3.4371(4) n
  K Se2 1_665 3.4371(4) n
  K Se2 1_565 3.4371(4) n
  K Se2 1_655 3.4371(4) n
  K Cu 3_655 3.8556(7) n
  K Cu 9_666 3.8556(7) n
  K Cu 11_566 3.8556(7) n