#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/16/8101657.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
loop_
_publ_author_name
'Klepp, O. Kurt'
'Kolb, Andreas'
_publ_section_title
;
Crystal structure of dicaesium triselenozirconate(IV), Cs₂ZrSe₃
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              694
_journal_page_last               694
_journal_volume                  213
_journal_year                    1998
_chemical_formula_structural     'Cs2 Se3 Zr1'
_chemical_formula_sum            'Cs2 Se3 Zr'
_chemical_formula_weight         593.91
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.077(4)
_cell_length_b                   9.510(1)
_cell_length_c                   7.137(1)
_cell_measurement_temperature    294
_cell_volume                     887.6(5)
_diffrn_ambient_temperature      294
_exptl_crystal_density_diffrn    4.44
_refine_ls_R_factor_obs          0.018
_refine_ls_wR_factor_obs         0.021
_cod_original_formula_sum        'Cs2 Se3 Zr1'
_cod_database_code               8101657
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_
_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) ?
