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#$Date: 2020-03-17 12:52:12 +0100 (mar 17 de mar de 2020) $
#$Revision: 249449 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/16/1521699.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_1521699
loop_
_publ_author_name
'Onoda, M.'
'Chen, X.-A.'
'Sato, A.'
'Wada, H.'
_publ_section_title
;
 Crystal structure of Cu2 Gd2/3 S2: interlayer short-range order of Gd
 vacancies
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              332
_journal_page_last               339
_journal_paper_doi               10.1006/jssc.2000.8652
_journal_volume                  152
_journal_year                    2000
_chemical_formula_sum            'Gd2 O2 S'
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.851
_cell_length_b                   3.851
_cell_length_c                   6.664
_cell_volume                     85.588
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Onoda_JSSCBI_2000_1890.cif
_cod_data_source_block           Gd2O2S1
loop_
_cod_entry_issue_id
_cod_entry_issue_severity
_cod_entry_issue_description
_cod_entry_issue_author
_cod_entry_issue_date
1 warning
;
  The bibliography for this entry is wrong. Onoda et al. (2000), 
  doi:10.1006/jssc.2000.8652 describes a solution of Cu2 Gd2/3 S2 
  structure, whereas COD contains Ga2 O2 S. Gadolinium oxysulfide, 
  as described by Rossner et al. in "Properties and Applications of 
  Gadolinium Oxysulfide Based Ceramic Scintillators" seems to have 
  slightly different cell constants (a=b=3.8558 and c=6.670 instead 
  of a=b=3.851 and c=6.664, which is given in COD entry). Rossner et 
  al. seems to be citing Leskel\"a & Niinist\"o (1976), 
  doi:10.1016/0022-4596(76)90174-2 as source for cell constants, 
  where they are given with s.u.: a=b=3.8558(13) and c=6.670(2).
;
'Andrius Merkys' 2017-01-13
_cod_original_cell_volume        85.58796
_cod_original_formula_sum        'Gd2 O2 S1'
_cod_database_code               1521699
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,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
O1 O-2 0.3333 0.6667 0.372 1 0.0
Gd1 Gd+3 0.6667 0.3333 0.268 1 0.0
S1 S-2 0 0 0 1 0.0
