#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/82/1518205.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_1518205
loop_
_publ_author_name
'Touchard, V.'
'Louer, M.'
'Auffredic, J. P.'
'Louer, D.'
_publ_section_title
;
 Polymorphisme de l'iodure de cesium et de cadmium
;
_journal_name_full               'Revue de Chimie Minerale'
_journal_page_first              414
_journal_page_last               426
_journal_volume                  24
_journal_year                    1987
_chemical_formula_sum            'Cd Cs2 I4'
_chemical_formula_weight         885.83
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9145
_cell_length_b                   8.5648
_cell_length_c                   14.9538
_cell_volume                     1397.889
_diffrn_ambient_temperature      453
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5417
_exptl_crystal_density_diffrn    4.209
_exptl_crystal_F_000             1480
_pd_proc_ls_prof_wR_factor       20.31
_refine_ls_number_reflns         256
_refine_ls_R_I_factor            13.27
_cod_data_source_file            RCM-1987-24-414-426-2.cif
_cod_data_source_block           Cs2CdI4-beta
_cod_original_cell_volume        1397.89
_cod_database_code               1518205
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,1/2-z
4 -x,1/2+y,-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,1/2+z
8 x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
I1 I Uiso 0.3199(5) -0.0179(7) 0.3379(3) 1.000 0.06
I2 I Uiso -0.0330(6) 0.25000 0.4138(6) 1.000 0.06
I3 I Uiso 0.3276(10) 0.25000 0.5935(5) 1.000 0.06
Cd Cd Uiso 0.2200(8) 0.25000 0.4153(7) 1.000 0.06
Cs1 Cs Uiso 0.1237(7) 0.25000 0.1064(6) 1.000 0.06
Cs2 Cs Uiso 0.4793(8) 0.25000 0.8302(4) 1.000 0.06
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd 0.1185 4.6533 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.7457 7.9052 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Cd I2 112.8(3) . . yes
I1 Cd I3 102.8(3) . . yes
I1 Cd I1 110.6(4) . 8_555 yes
I2 Cd I3 114.3(4) . . yes
I1 Cd I2 112.8(3) 8_555 . yes
I1 Cd I3 102.8(3) 8_555 . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Cd 2.792(8) yes
I2 Cd 2.762(11) yes
I3 Cd 2.912(13) yes
