#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/04/8100408.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_8100408
loop_
_publ_author_name
'Mattausch, Hansjürgen'
'Oeckler, Oliver'
'Simon, Arndt'
_publ_section_title
;
Crystal structure of dilanthanum pentaiodide, La₂I₅
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              281
_journal_page_last               281
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'La2 I5'
_chemical_formula_sum            'I5 La2'
_chemical_formula_weight         912.32
_chemical_name_common            dilanthanum-pentaiodide
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6178(17)
_cell_length_b                   4.4038(9)
_cell_length_c                   14.580(3)
_cell_measurement_temperature    293(2)
_cell_volume                     553.33(19)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    5.476
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               8100408
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.42084(5) 0.2500 0.65836(3) 0.02198(11) Uani 1 2 d S . .
La2 La 0.91707(6) 0.2500 0.15865(3) 0.02732(13) Uani 1 2 d S . .
I1 I 0.69529(6) 0.2500 0.49188(3) 0.02344(12) Uani 1 2 d S . .
I2 I 0.04689(6) 0.2500 0.67838(3) 0.02440(12) Uani 1 2 d S . .
I3 I 0.35660(6) 0.2500 0.87902(3) 0.02704(13) Uani 1 2 d S . .
I4 I 0.84783(6) 0.2500 0.92992(3) 0.02484(13) Uani 1 2 d S . .
I5 I 0.33452(6) 0.2500 0.27313(4) 0.02715(13) Uani 1 2 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
La1 I5 3.2056(7) 3_666 ?
La1 I5 3.2056(7) 3_656 ?
La1 I2 3.2369(9) . ?
La1 I1 3.2609(7) 3_656 ?
La1 I1 3.2609(7) 3_666 ?
La1 I3 3.2665(9) . ?
La1 I1 3.3951(12) . ?
La2 I2 3.2536(7) 3_666 ?
La2 I2 3.2536(7) 3_656 ?
La2 I4 3.2619(8) 3_766 ?
La2 I4 3.2619(8) 3_756 ?
La2 I3 3.2715(7) 3_656 ?
La2 I3 3.2715(7) 3_666 ?
La2 I4 3.3858(10) 1_554 ?
I1 La1 3.2609(7) 3_656 ?
I1 La1 3.2609(7) 3_666 ?
I2 La2 3.2536(7) 3_666 ?
I2 La2 3.2536(7) 3_656 ?
I3 La2 3.2715(7) 3_656 ?
I3 La2 3.2715(7) 3_666 ?
I4 La2 3.2618(8) 3_766 ?
I4 La2 3.2618(8) 3_756 ?
I4 La2 3.3858(10) 1_556 ?
I5 La1 3.2056(7) 3_666 ?
I5 La1 3.2056(7) 3_656 ?
