#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/8/8101657.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_8101657
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year       1998
loop_
_publ_author_name
  'Klepp, O. Kurt'
'Kolb, Andreas'
_chemical_formula_sum  'Cs2 Se3 Zr1'
_chemical_formula_structural  'Cs2 Se3 Zr1'
_chemical_formula_weight  593.91
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'C m c m'
_cell_length_a  13.077(4)
_cell_length_b  9.510(1)
_cell_length_c  7.137(1)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  887.6(5)
_cell_formula_units_z  4
_exptl_crystal_density_diffrn  4.44
_cell_measurement_temperature  294
_diffrn_ambient_temperature  294
_refine_ls_R_factor_obs  0.018
_refine_ls_wR_factor_obs  0.021
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_occupancy
_atom_site_calc_flag
Cs  0.34472(4)  0.16310(5)  0.2500  0.0336(1)  Uani 1  ?
Zr  0.0000  0.08174(9)  0.2500  0.0155(2)  Uani 1 ?
Se1  0.13730(5)  0.0000  0.0000  0.0225(1)  Uani 1 ?
Se2  0.0000  0.3411(1)  0.2500  0.0456(3)  Uani 1 ?
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
Cs  0.0355(2)  0.0243(2)  0.0409(2)  -0.0086(2)  0.0000  0.0000
Zr  0.0217(4)  0.0101(3)  0.0148(4)  0.0000  0.0000  0.0000
Se1  0.0193(3)  0.0316(3)  0.0165(3)  0.0000  0.0000  -0.0043(3)
Se2  0.0797(9)  0.0092(4)  0.0480(7)  0.0000  0.0000  0.0000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cs  Cs  4.061(1)  ?
Cs  Cs  4.061(1)  ?
Cs  Zr  4.4692(9)  ?
Cs  Zr  4.4692(9)  ?
Cs  Zr  4.4692(9)  ?
Cs  Zr  4.4692(9)  ?
Cs  Se1  3.5981(7)  ?
Cs  Se1  3.6748(4)  ?
Cs  Se1  3.5981(7)  ?
Cs  Se1  3.6748(4)  ?
Cs  Se1  3.5981(7)  ?
Cs  Se1  3.6748(4)  ?
Cs  Se1  3.5981(7)  ?
Cs  Se1  3.6748(4)  ?
Cs  Se2  3.674(1)  ?
Cs  Se2  4.1060(3)  ?
Cs  Se2  4.1060(3)  ?
Cs  Se2  4.1060(3)  ?
Cs  Se2  4.1060(3)  ?
Cs  Se2  3.674(1)  ?
Cs  Se2  3.674(1)  ?
Cs  Se2  4.1060(3)  ?
Cs  Se2  4.1060(3)  ?
Cs  Se2  4.1060(3)  ?
Cs  Se2  4.1060(3)  ?
Cs  Se2  3.674(1)  ?
Zr  Zr  3.8925(7)  ?
Zr  Zr  3.8925(7)  ?
Zr  Zr  3.8925(7)  ?
Zr  Zr  3.8925(7)  ?
Zr  Zr  3.8925(7)  ?
Zr  Zr  3.8925(7)  ?
Zr  Zr  3.8925(7)  ?
Zr  Zr  3.8925(7)  ?
Zr  Se1  2.6479(5)  ?
Zr  Se1  2.6479(5)  ?
Zr  Se1  2.6479(5)  ?
Zr  Se1  2.6479(5)  ?
Zr  Se1  2.6479(5)  ?
Zr  Se1  2.6479(5)  ?
Zr  Se1  2.6479(5)  ?
Zr  Se1  2.6479(5)  ?
Zr  Se2  2.467(1)  ?
Zr  Se2  2.467(1)  ?
Zr  Se2  2.467(1)  ?
Zr  Se2  2.467(1)  ?
Se1  Se1  3.591(1)  ?
Se1  Se1  3.5685  ?
Se1  Se1  3.5685  ?
Se1  Se1  3.5685  ?
Se1  Se1  3.5685  ?
Se1  Se1  3.591(1)  ?
Se1  Se2  4.1148(9)  ?
Se1  Se2  4.1148(9)  ?
Se1  Se2  4.1148(9)  ?
Se1  Se2  4.1148(9)  ?
Se1  Se2  4.1148(9)  ?
Se1  Se2  4.1148(9)  ?
Se1  Se2  4.1148(9)  ?
Se1  Se2  4.1148(9)  ?