#------------------------------------------------------------------------------
#$Date: 2016-02-20 01:53:41 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/06/2100642.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_2100642
loop_
_publ_author_name
'Jørgensen, Jens-Erik'
'Smith, R. I.'
_publ_section_title
;
On the Compression Mechanism of FeF3
;
_journal_coeditor_code           AV5063
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              987
_journal_page_last               992
_journal_paper_doi               10.1107/S0108768106030023
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C W'
_chemical_formula_weight         195.86
_chemical_name_systematic
;
    ?
;
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   2.8960(18)
_cell_length_b                   2.896
_cell_length_c                   2.8389(28)
_cell_volume                     20.620(14)
_pd_block_id
2006-05-10T13:11|FE37147_phase2|Jens-Erik_Jorgensen||
_pd_phase_name                   'WC phase'
_cod_data_source_file            av5063.cif
_cod_database_code               2100642
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 y-x,-x,-z
3 -y,x-y,+z
4 +x,+y,-z
5 y-x,-x,+z
6 -y,x-y,-z
7 y-x,+y,+z
8 +x,x-y,-z
9 -y,-x,+z
10 y-x,+y,-z
11 +x,x-y,+z
12 -y,-x,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
W W(1) 0.0 0.0 0.0 1.0 Uiso 0.025 1
C C(2) 0.6667 0.3333 0.5 1.0 Uiso 0.025 1
loop_
_atom_type_symbol
_atom_type_number_in_cell
W_ 1.0
C_ 1.0
loop_
_pd_block_diffractogram_id
2006-05-10T13:11|FE37147_H_01|Jens-Erik_Jorgensen|POLARIS
