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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/65/2106527.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_2106527
loop_
_publ_author_name
'Jeitschko, W.'
'Donohue, P.C.'
_publ_section_title
;
 Y2 Hf S5 with ordered U3 Se5 type structure and related compounds
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1890
_journal_page_last               1895
_journal_volume                  31
_journal_year                    1975
_chemical_formula_sum            'Hf S5 Y2'
_chemical_name_systematic        'Y2 Hf S5'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4585
_cell_length_b                   7.7215
_cell_length_c                   7.2207
_cell_volume                     638.864
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Jeitschko_ACBCAR_1975_1942.cif
_cod_data_source_block           Hf1S5Y2
_cod_original_cell_volume        638.8644
_cod_original_formula_sum        'Hf1 S5 Y2'
_cod_database_code               2106527
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-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_occupancy
_atom_site_U_iso_or_equiv
S1 S-2 0.4081 0.0367 0.163 1 0.0
S4 S-2 0.2921 0.25 0.8125 1 0.0
Y1 Y+3 0.1778 0.9974 0.0251 1 0.0
S2 S-2 0.1822 0.25 0.3331 1 0.0
S3 S-2 0.5032 0.25 0.5522 1 0.0
Hf1 Hf+4 0.006 0.25 0.5742 1 0.0
