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#$Date: 2023-12-13 00:25:22 +0200 (Wed, 13 Dec 2023) $
#$Revision: 288271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/04/8100494.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_8100494
loop_
_publ_author_name
'Mattausch, Hansjürgen'
'Simon, Arndt'
_publ_section_title
;
Crystal structure of tricerium dialuminide diiodide, Ce₃Al₂I₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              376
_journal_page_last               376
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'Ce3 Al2 I2'
_chemical_formula_sum            'Al2 Ce3 I2'
_chemical_formula_weight         728.12
_chemical_name_common            tricerium-diiodide-dialuminide
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 121.35(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.542(2)
_cell_length_b                   4.2720(10)
_cell_length_c                   12.198(2)
_cell_measurement_temperature    293(2)
_cell_volume                     869.7(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    5.561
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               8100494
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.46514(2) 0.0000 0.30727(4) 0.00954(12) Uani 1 4 i d S . .
Ce2 Ce 0.24647(2) 0.0000 -0.19720(4) 0.01126(12) Uani 1 4 i d S . .
Ce3 Ce 0.66911(3) 0.5000 0.39014(4) 0.01117(12) Uani 1 4 i d S . .
I1 I 0.35845(3) 0.5000 0.05795(5) 0.01440(13) Uani 1 4 i d S . .
I2 I 0.57512(3) 0.0000 0.16830(5) 0.01522(14) Uani 1 4 i d S . .
Al1 Al 0.16024(15) 0.5000 -0.4152(2) 0.0109(4) Uani 1 4 i d S . .
Al2 Al 0.57309(13) 0.5000 0.5313(2) 0.0100(4) Uani 1 4 i d S . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 Al2 3.2375(19) . ?
Ce1 Al2 3.2375(19) 1_545 ?
Ce1 Al2 3.2450(18) 5_666 ?
Ce1 Al2 3.2450(18) 5_656 ?
Ce1 Al1 3.331(2) 7 ?
Ce1 I2 3.3590(8) . ?
Ce1 I1 3.4001(9) 1_545 ?
Ce1 I1 3.4001(9) . ?
Ce1 Al1 3.545(3) 3_546 ?
Ce1 Ce3 4.1567(7) . ?
Ce1 Ce3 4.1567(7) 1_545 ?
Ce1 Ce1 4.1592(12) 5_656 ?
Ce2 Al1 3.1323(19) 1_545 ?
Ce2 Al1 3.1323(19) . ?
Ce2 I1 3.2731(8) 7 ?
Ce2 Al2 3.282(3) 3_444 ?
Ce2 I2 3.3167(8) 5_655 ?
Ce2 I1 3.4570(9) . ?
Ce2 I1 3.4570(9) 1_545 ?
Ce2 Ce3 4.1065(7) 5_655 ?
Ce2 Ce3 4.1065(7) 5_665 ?
Ce3 Al2 3.138(2) . ?
Ce3 I2 3.1760(8) . ?
Ce3 I2 3.1760(8) 1_565 ?
Ce3 Al1 3.187(2) 5_665 ?
Ce3 Al1 3.2647(19) 3_556 ?
Ce3 Al1 3.2647(19) 3_546 ?
Ce3 Ce3 3.5951(11) 7_666 ?
Ce3 Ce3 3.5951(11) 7_656 ?
Ce3 Ce2 4.1065(7) 5_655 ?
Ce3 Ce2 4.1065(7) 5_665 ?
Ce3 Ce1 4.1567(7) 1_565 ?
I1 Ce2 3.2731(8) 7 ?
I1 Ce1 3.4001(9) 1_565 ?
I1 Ce2 3.4570(9) 1_565 ?
I2 Ce3 3.1760(8) 1_545 ?
I2 Ce2 3.3167(8) 5_655 ?
Al1 Al2 2.5947(19) 3_444 ?
Al1 Al2 2.5947(19) 3_454 ?
Al1 Ce2 3.1323(19) 1_565 ?
Al1 Ce3 3.187(2) 5_665 ?
Al1 Ce3 3.2647(19) 3_444 ?
Al1 Ce3 3.2647(19) 3_454 ?
Al1 Ce1 3.331(2) 7 ?
Al1 Ce1 3.545(3) 3_454 ?
Al2 Al2 2.544(4) 5_666 ?
Al2 Al1 2.5947(19) 3_556 ?
Al2 Al1 2.5947(19) 3_546 ?
Al2 Ce1 3.2375(19) 1_565 ?
Al2 Ce1 3.2450(18) 5_666 ?
Al2 Ce1 3.2450(18) 5_656 ?
Al2 Ce2 3.282(3) 3_556 ?
