#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/00/83/1008318.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_1008318
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     'Gd S I'
_chemical_formula_sum            'Gd I S'
_chemical_name_systematic        'Gadolinium sulfide iodide'
_space_group_IT_number           174
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      174
_symmetry_space_group_name_Hall  'P -6'
_symmetry_space_group_name_H-M   'P -6'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.737
_cell_length_b                   10.737
_cell_length_c                   4.179
_cell_volume                     417.2
_cod_database_code               1008318
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,-z
-y,x-y,-z
y-x,-x,-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
Gd1 Gd3+ 3 k 0.814 0.179 0.5 1. 0 d
S1 S2- 3 k 0.184 0.368 0.5 1. 0 d
I1 I1- 3 j 0.517 0.498 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Gd3+ 3.000
S2- -2.000
I1- -1.000
