#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/04/8100410.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_8100410
loop_
_publ_author_name
'Mattausch, Hansjürgen'
'Oeckler, Oliver'
'Simon, Arndt'
_publ_section_title
;
Crystal structure of tetraterbium hexabromide monosilicide, Tb₄Br₆Si
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              282
_journal_page_last               282
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'Tb4 Br6 Si1'
_chemical_formula_sum            'Br6 Si Tb4'
_chemical_formula_weight         1143.23
_chemical_name_common            Tetraterbium-hexabromide-monosilicide
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.0607(13)
_cell_length_b                   13.8589(19)
_cell_length_c                   4.0407(4)
_cell_measurement_temperature    293(2)
_cell_volume                     731.39(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    5.191
_cod_original_formula_sum        'Br6 Si1 Tb4'
_cod_database_code               8100410
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
Tb1 Tb 0.11930(5) 0.33952(3) 0.5000 0.01563(13) Uani 1 4 h d S . .
Tb2 Tb 0.11932(5) 0.57884(3) 0.0000 0.01364(13) Uani 1 4 g d S . .
Br1 Br 0.24248(11) 0.16219(9) 0.5000 0.0245(3) Uani 1 4 h d S . .
Br2 Br 0.25818(9) 0.41044(8) 0.0000 0.0193(3) Uani 1 4 g d S . .
Br3 Br 0.00091(10) 0.24080(7) 0.0000 0.0192(2) Uani 1 4 g d S . .
Si1 Si 0.0000 0.5000 0.5000 0.0131(8) Uani 1 2 d 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
Tb1 Si1 2.7155(6) . ?
Tb1 Br2 2.8876(10) 1_556 ?
Tb1 Br2 2.8876(10) . ?
Tb1 Br3 2.8887(9) . ?
Tb1 Br3 2.8887(9) 1_556 ?
Tb1 Br1 2.9375(13) . ?
Tb1 Tb2 3.8826(6) 5_565 ?
Tb1 Tb2 3.8826(6) 5_566 ?
Tb1 Tb2 3.8836(7) 1_556 ?
Tb1 Tb2 3.8836(7) . ?
Tb2 Si1 2.7757(4) 1_554 ?
Tb2 Si1 2.7757(4) . ?
Tb2 Br1 2.9451(10) 3_556 ?
Tb2 Br1 2.9451(10) 3 ?
Tb2 Br3 2.9519(13) 5_565 ?
Tb2 Br2 2.9557(12) . ?
Tb2 Tb2 3.8067(12) 5_565 ?
Tb2 Tb1 3.8826(6) 5_565 ?
Tb2 Tb1 3.8826(6) 5_566 ?
Tb2 Tb1 3.8836(7) 1_554 ?
Br1 Tb2 2.9451(10) 3_546 ?
Br1 Tb2 2.9451(10) 3_545 ?
Br2 Tb1 2.8876(10) 1_554 ?
Br3 Tb1 2.8887(9) 1_554 ?
Br3 Tb2 2.9519(13) 5_565 ?
Si1 Tb1 2.7155(6) 5_566 ?
Si1 Tb2 2.7757(4) 5_565 ?
Si1 Tb2 2.7757(4) 1_556 ?
Si1 Tb2 2.7757(4) 5_566 ?
