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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008365.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_1008365
loop_
_publ_author_name
'Ibanez, R'
'Gravereau, P'
'Garcia, A'
'Fouassier, C'
_publ_section_title
;
Structural Study of Na Nd Ga₄ S₈, a Luminescent Material with Low-
Concentration Quenching
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              252
_journal_page_last               258
_journal_paper_doi               10.1016/0022-4596(88)90076-X
_journal_volume                  73
_journal_year                    1988
_chemical_formula_structural     'Na Nd Ga4 S8'
_chemical_formula_sum            'Ga4 Na Nd S8'
_chemical_name_systematic        'Sodium neodymium tetragadolinium sulfide'
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   20.122(2)
_cell_length_b                   20.143(2)
_cell_length_c                   12.142(1)
_cell_volume                     4921.4
_refine_ls_R_factor_all          0.064
_cod_original_sg_symbol_H-M      'F d d d Z'
_cod_database_code               1008365
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-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
Nd1 Nd3+ 8 a 0.125 0.125 0.125 1. 0 d
Nd2 Nd3+ 8 b 0.125 0.125 0.625 1. 0 d
Na1 Na1+ 16 e 0.3785(5) 0.125 0.125 1. 0 d
Ga1 Ga3+ 32 h 0.7527(1) 0.4892(1) 0.1254(1) 1. 0 d
Ga2 Ga3+ 32 h 0.7496(1) 0.6952(1) 0.4140(1) 1. 0 d
S1 S2- 32 h 0.0041(2) 0.5933(2) 0.2514(3) 1. 0 d
S2 S2- 32 h 0.7500(2) 0.5821(2) 0.0156(2) 1. 0 d
S3 S2- 32 h 0.5850(2) 0.7470(2) 0.2446(3) 1. 0 d
S4 S2- 32 h 0.9143(2) 0.4977(2) 0.9963(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Na1+ 1.000
Ga3+ 3.000
S2- -2.000
