#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/00/83/1008316.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_1008316
loop_
_publ_author_name
'Beck, H P'
'Strobel, C'
_publ_section_title
;
Zur Hochdruckpolymorphie der Seltenerdsulfidiodide Ln S I
;
_journal_coden_ASTM              ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              229
_journal_page_last               239
_journal_paper_doi               10.1002/zaac.19865350427
_journal_volume                  535
_journal_year                    1986
_chemical_formula_structural     'Ce S I'
_chemical_formula_sum            'Ce I S'
_chemical_name_systematic        'Cerium sulfide iodide - $-alpha'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.33
_cell_length_b                   7.05
_cell_length_c                   14.35
_cell_volume                     741.6
_cod_database_code               1008316
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-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_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ce1 Ce3+ 8 c 0.0293 0.2426 0.9159 1. 0 d
S1 S2- 8 c 0.2584 0.4994 0.5241 1. 0 d
I1 I1- 8 c 0.4061 0.3159 0.8009 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ce3+ 3.000
S2- -2.000
I1- -1.000
