data_1008365
_chemical_name_systematic          'Sodium neodymium tetragadolinium sulfide'
_chemical_formula_structural       'Na Nd Ga4 S8'
_chemical_formula_sum              'Ga4 Na Nd S8'
_publ_section_title
;
Structural Study of Na Nd Ga~4~ S~8~, a Luminescent Material with Low-
Concentration Quenching
;
loop_
_publ_author_name
  'Ibanez, R'
  'Gravereau, P'
  'Garcia, A'
  'Fouassier, C'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    73
_journal_year                      1988
_journal_page_first                252
_journal_page_last                 258
_cell_length_a                     20.122(2)
_cell_length_b                     20.143(2)
_cell_length_c                     12.142(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       4921.4
_cell_formula_units_Z              16
_symmetry_space_group_name_H-M     'F d d d Z'
_symmetry_Int_Tables_number        70
_symmetry_cell_setting             orthorhombic
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_type_symbol
_atom_type_oxidation_number
  Nd3+   3.000
  Na1+   1.000
  Ga3+   3.000
  S2-   -2.000
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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Nd1   0.0107(7) 0. 0. 0.0048(6) 0. 0.0102(7)
  Nd2   0.0131(7) 0. 0. 0.0063(7) 0. 0.0102(7)
  Na1   0.0193(38) 0. 0. 0.0318(46) -0.0032(46) 0.0351(45)
  Ga1   0.0152(7) 0.0012(5) 0.0003(9) 0.0067(7) -0.0007(6) 0.0091(6)
  Ga2   0.0153(7) -0.0005(5) 0.0008(6) 0.0065(7) -0.0005(6) 0.0079(6)
  S1    0.0179(18) -0.0015(13) 0.0036(14) 0.0055(16) 0.0022(12) 0.0120(15)
  S2    0.0176(18) 0.0006(12) 0.0001(13) 0.0047(14) 0.0001(11) 0.0058(15)
  S3    0.0123(17) 0.0034(13) 0.0017(14) 0.0093(15) -0.0017(12) 0.0103(16)
  S4    0.0130(17) -0.0005(13) 0.0020(14) 0.0090(16) 0.0003(13) 0.0119(16)
_refine_ls_R_factor_all            0.064