data_2202287
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  i101
_journal_page_last  i102
_publ_section_title
;
A gadolinium and niobium oxide sulfide, Gd~3~NbS~3~O~4~
;
loop_
_publ_author_name
  'Kabbour, Houria'
  'Cario, Laurent'
  'Deudon, Catherine'
  'Meerschaut, Alain'
_chemical_formula_moiety  'Gd3 Nb S3 O4'
_chemical_formula_sum  'Gd3 Nb1 O4 S3'
_chemical_formula_structural  'Gd3 Nb S3 O4'
_chemical_formula_iupac  'Gd3 Nb S3 O4'
_chemical_formula_weight  724.84
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n 21 a'
_symmetry_space_group_name_Hall  'P -2ac -2n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
  '-x+1/2, y+1/2, z+1/2'
  'x+1/2, y, -z+1/2'
_cell_length_a  6.64510(10)
_cell_length_b  7.5873(2)
_cell_length_c  14.1809(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  714.98(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  6.734
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Gd1 0.77583(4) 0.24993(9) 0.58180(2) 0.00675(6) Uani d . 1 . . Gd
  Gd2 0.21841(5) -0.00586(3) 0.65757(3) 0.00756(8) Uani d . 1 . . Gd
  Gd3 0.22626(5) 0.50511(4) 0.66538(3) 0.00857(8) Uani d . 1 . . Gd
  Nb1 0.81637(8) 0.74064(13) 0.57250(4) 0.00674(10) Uani d . 1 . . Nb
  S1 0.5013(2) 0.2443(3) 0.72724(10) 0.0080(2) Uani d . 1 . . S
  S2 0.5457(2) 0.7568(3) 0.70274(10) 0.0092(2) Uani d . 1 . . S
  S3 0.4791(3) 0.0219(3) 0.49464(13) 0.0118(4) Uani d . 1 . . S
  O1 0.8565(6) 0.7551(13) 0.4376(3) 0.0099(8) Uani d . 1 . . O
  O2 0.8755(8) -0.0289(8) 0.6154(4) 0.0118(11) Uani d . 1 . . O
  O3 0.8798(8) 0.5231(8) 0.6323(4) 0.0109(11) Uani d . 1 . . O
  O4 0.1330(6) 0.7415(12) 0.5731(3) 0.0092(8) Uani d . 1 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Gd1 0.00683(11) 0.00576(10) 0.00767(12) 0.0003(2) 0.00051(9) 0.0000(2)
  Gd2 0.00659(17) 0.00641(16) 0.00968(15) -0.00030(18) 0.00006(11)
  -0.00003(18)
  Gd3 0.00713(17) 0.00623(17) 0.01234(15) -0.00007(19) 0.00058(12) 0.00069(18)
  Nb1 0.0087(2) 0.0058(2) 0.00570(19) -0.0015(4) 0.00000(16) 0.0000(3)
  S1 0.0076(5) 0.0090(5) 0.0075(5) -0.0002(9) 0.0000(4) 0.0001(9)
  S2 0.0088(6) 0.0095(6) 0.0092(5) -0.0002(8) 0.0002(4) -0.0001(8)
  S3 0.0119(8) 0.0135(12) 0.0101(6) -0.0047(7) 0.0010(6) -0.0018(7)
  O1 0.0106(17) 0.0116(18) 0.0076(16) -0.003(3) 0.0002(14) -0.001(3)
  O2 0.010(2) 0.009(3) 0.017(2) 0.0001(19) -0.0056(19) 0.001(2)
  O3 0.008(2) 0.008(3) 0.017(2) -0.001(2) -0.0035(17) 0.000(2)
  O4 0.0091(16) 0.012(2) 0.0064(16) 0.004(3) -0.0004(13) 0.000(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Gd1 O2 . 2.267(6) y
  Gd1 O4 2_646 2.279(4) y
  Gd1 O3 . 2.299(6) y
  Gd1 O1 2_746 2.459(4) y
  Gd1 S1 . 2.7536(14) y
  Gd1 S3 2_656 2.882(2) y
  Gd1 S3 . 2.899(2) y
  Gd1 S1 4_556 3.0952(14) y
  Gd1 Nb1 2_746 3.4838(6) no
  Gd1 Gd2 1_655 3.6838(6) no
  Gd1 Gd3 1_655 3.7567(5) no
  Gd1 Gd2 2_656 3.8675(6) no
  Gd2 O4 1_545 2.331(8) y
  Gd2 O2 1_455 2.363(5) y
  Gd2 O1 2_646 2.447(8) y
  Gd2 S1 . 2.848(2) y
  Gd2 S1 4_456 2.890(2) y
  Gd2 S2 1_545 2.895(2) y
  Gd2 S3 . 2.8957(19) y
  Gd2 S2 4_446 2.913(2) y
  Gd2 Nb1 1_445 3.5060(8) no
  Gd2 Gd1 1_455 3.6838(6) no
  Gd2 Gd3 1_545 3.7125(4) no
  Gd2 Gd1 2_646 3.8675(6) no
  Gd3 O4 . 2.305(7) y
  Gd3 O3 1_455 2.354(5) y
  Gd3 O1 2_646 2.456(8) y
  Gd3 S1 . 2.833(2) y
  Gd3 S2 . 2.904(2) y
  Gd3 S1 4_456 2.910(2) y
  Gd3 S2 4_456 2.930(2) y
  Gd3 S3 2_656 2.9996(19) y
  Gd3 Nb1 1_455 3.5139(7) no
  Gd3 Gd2 1_565 3.7124(4) no
  Gd3 Gd1 1_455 3.7567(5) no
  Nb1 O2 1_565 1.893(6) y
  Nb1 O3 . 1.903(6) y
  Nb1 O1 . 1.935(4) y
  Nb1 O4 1_655 2.104(4) y
  Nb1 S2 . 2.5809(15) y
  Nb1 S3 2_656 2.7415(19) y
  Nb1 Gd1 2_756 3.4838(6) no
  Nb1 Gd2 1_665 3.5060(8) no
  Nb1 Gd3 1_655 3.5139(7) no
  S1 Gd2 4_556 2.890(2) no
  S1 Gd3 4_556 2.910(2) no
  S1 Gd1 4_456 3.0952(14) no
  S2 Gd2 1_565 2.895(2) no
  S2 Gd2 4_566 2.913(2) no
  S2 Gd3 4_556 2.930(2) no
  S3 Nb1 2_646 2.7415(19) no
  S3 Gd1 2_646 2.882(2) no
  S3 Gd3 2_646 2.9996(19) no
  O1 Gd2 2_656 2.447(8) no
  O1 Gd3 2_656 2.456(8) no
  O1 Gd1 2_756 2.459(4) no
  O2 Nb1 1_545 1.893(6) no
  O2 Gd2 1_655 2.363(5) no
  O3 Gd3 1_655 2.354(5) no
  O4 Nb1 1_455 2.104(4) no
  O4 Gd1 2_656 2.279(4) no
  O4 Gd2 1_565 2.331(8) no