#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/11/8101148.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_8101148
loop_
_publ_author_name
'Haberecht, Jörg'
'Borrmann, Horst'
'Kniep, Rüdiger'
_publ_section_title
;
Refinement of the crystal structure of iron dibromide, FeBr₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              510
_journal_page_last               510
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         FeBr2
_chemical_formula_structural     'Fe Br2'
_chemical_formula_sum            'Br2 Fe'
_chemical_formula_weight         215.67
_chemical_name_common            'Iron dibromide'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   3.7762(10)
_cell_length_b                   3.7762(10)
_cell_length_c                   6.2270(10)
_cell_measurement_temperature    293(2)
_cell_volume                     76.90(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    4.657
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               8101148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1 a 0.0000 0.0000 0.0000 0.0353(12) Uani 1 d S . .
Br1 Br 2 d -0.3333 0.3333 0.2381(5) 0.0346(8) Uani 1 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0273(14) 0.0273(14) 0.051(3) 0.000 0.000 0.0136(7)
Br1 0.0291(9) 0.0291(9) 0.0457(16) 0.000 0.000 0.0145(4)
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
Fe1 Br1 2.6364(18) 7_455 ?
Fe1 Br1 2.6364(18) 7 ?
Fe1 Br1 2.6364(18) 1_655 ?
Fe1 Br1 2.6364(18) . ?
Fe1 Br1 2.6364(18) 7_565 ?
Fe1 Br1 2.6364(18) 1_545 ?
Br1 Fe1 2.6364(18) 1_455 ?
Br1 Fe1 2.6364(18) 1_565 ?
