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#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/26/2102652.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2102652
loop_
_publ_author_name
'J\orgensen, J.-E.'
'Marshall, W.G.'
'Smith, R.I.'
_publ_contact_author
;
    Dr. Jens-Erik J\orgensen
    Department of Chemistry
    University of Aarhus
    DK-8000 Aarhus C
    Denmark
;
_publ_contact_author_email       jenserik@chem.au.dk
_publ_section_title
;
 The compression mechanism of CrF₃
;
_journal_date_accepted           2004-09-17
_journal_date_recd_electronic    2004-04-23
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              669
_journal_page_last               673
_journal_paper_category          FA
_journal_paper_doi               10.1107/S010876810402316X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_structural     'Cr F3'
_chemical_formula_sum            'Cr F3'
_chemical_formula_weight         108.99
_chemical_name_systematic        'Chromium Fluoride'
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   4.9863(2)
_cell_length_b                   4.9863(2)
_cell_length_c                   13.2142(7)
_cell_volume                     284.53(2)
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation neutron source'
_diffrn_radiation_type           neutron
_cod_data_source_file            ck5004.cif
_cod_data_source_block           manuscript-1
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Cr1 F3'
_cod_database_code               2102652
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x-y, -y, -z-1/2'
2 '-x, -x+y, -z-1/2'
3 'y, x, -z-1/2'
4 'x-y, x, -z'
5 'y, -x+y, -z'
6 '-x, -y, -z'
7 '-x+y, y, z-1/2'
8 'x, x-y, z-1/2'
9 '-y, -x, z-1/2'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 'x, y, z'
13 'x-y-2/3, -y-1/3, -z-5/6'
14 'x-y-1/3, -y-2/3, -z-1/6'
15 '-x-2/3, -x+y-1/3, -z-5/6'
16 '-x-1/3, -x+y-2/3, -z-1/6'
17 'y-2/3, x-1/3, -z-5/6'
18 'y-1/3, x-2/3, -z-1/6'
19 'x-y-2/3, x-1/3, -z-1/3'
20 'x-y-1/3, x-2/3, -z-2/3'
21 'y-2/3, -x+y-1/3, -z-1/3'
22 'y-1/3, -x+y-2/3, -z-2/3'
23 '-x-2/3, -y-1/3, -z-1/3'
24 '-x-1/3, -y-2/3, -z-2/3'
25 '-x+y-2/3, y-1/3, z-5/6'
26 '-x+y-1/3, y-2/3, z-1/6'
27 'x-2/3, x-y-1/3, z-5/6'
28 'x-1/3, x-y-2/3, z-1/6'
29 '-y-2/3, -x-1/3, z-5/6'
30 '-y-1/3, -x-2/3, z-1/6'
31 '-x+y-2/3, -x-1/3, z-1/3'
32 '-x+y-1/3, -x-2/3, z-2/3'
33 '-y-2/3, x-y-1/3, z-1/3'
34 '-y-1/3, x-y-2/3, z-2/3'
35 'x-2/3, y-1/3, z-1/3'
36 'x-1/3, y-2/3, z-2/3'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_type_symbol
Cr1 0 0 0 0.0032(6) 1. Cr
F1 0.6153(3) 0 0.25 0.0063(3) 1. F
loop_
_atom_type_symbol
Cr
F
