#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/07/8100737.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_8100737
loop_
_publ_author_name
'Zheng, Chong'
'Li, Shoujian'
'Mattausch, Hansjürgen'
'Simon, Arndt'
_publ_section_title
;
Crystal structure of pentalanthanum bromotriindate, La₅In₃Br
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              321
_journal_page_last               322
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'La5 In3 Br '
_chemical_formula_sum            'Br In3 La5'
_chemical_formula_weight         1118.92
_space_group_IT_number           193
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.828(2)
_cell_length_b                   9.828(2)
_cell_length_c                   6.829(3)
_cell_measurement_temperature    293(2)
_cell_volume                     571.2(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    6.506
_cod_original_formula_sum        'Br1 In3 La5'
_cod_database_code               8100737
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, x, z+1/2'
'y, -x+y, z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z'
'x, x-y, -z'
'-x+y, y, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, -x, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'y, x, z'
'-x, -x+y, z'
'x-y, -y, 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 0.26636(14) 0.0000 0.2500 0.0336(6) Uani 1 6 d S . .
La2 La 0.3333 0.6667 0.0000 0.0386(6) Uani 1 4 d S . .
In In 0.39269(19) 0.39269(19) 0.2500 0.0503(8) Uani 1 6 d S . .
Br Br 0.0000 0.0000 0.0000 0.0343(11) 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 Br 3.1252(13) . ?
La1 Br 3.1252(13) 2 ?
La1 In 3.351(2) 3_655 ?
La1 In 3.4123(16) 4 ?
La1 In 3.4123(16) . ?
La1 In 3.6331(18) 15_556 ?
La1 In 3.6331(18) 15 ?
La1 La2 4.0294(12) 2_665 ?
La1 La2 4.0294(12) 13_665 ?
La1 La2 4.0294(12) 1_545 ?
La1 La2 4.0294(12) 14_546 ?
La2 La2 3.4144(17) 14_556 ?
La2 La2 3.4144(17) 14 ?
La2 In 3.4750(9) 16 ?
La2 In 3.4750(9) 3_665 ?
La2 In 3.4750(9) 4_565 ?
La2 In 3.4750(9) 15_565 ?
La2 In 3.4750(9) . ?
La2 In 3.4750(9) 13_665 ?
La2 La1 4.0294(12) 15_565 ?
La2 La1 4.0294(12) 1_565 ?
La2 La1 4.0294(12) 13_665 ?
La2 La1 4.0294(12) 3 ?
In La1 3.351(2) 4_665 ?
In La1 3.4123(16) 3 ?
In La2 3.4749(9) 14_556 ?
In La2 3.4749(9) 2_665 ?
In La2 3.4749(9) 13_665 ?
In La1 3.6331(18) 16 ?
In La1 3.6331(18) 16_556 ?
Br La1 3.1252(13) 15 ?
Br La1 3.1252(13) 3 ?
Br La1 3.1252(13) 13 ?
Br La1 3.1252(13) 16 ?
Br La1 3.1252(13) 4 ?
