data_4000500
_journal_name_full   'Chemistry of Materials'
_journal_year       2005
_chemical_formula_sum 'H2 Gd Na O9 S2'
_chemical_formula_weight          390.38
_symmetry_cell_setting            Trigonal
_symmetry_space_group_name_H-M    'P 32 2 1'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-y, x-y, z+2/3'
 '-x+y, -x, z+1/3'
 'y, x, -z'
 'x-y, -y, -z+1/3'
 '-x, -x+y, -z+2/3'
_cell_length_a                    6.8816(6)
_cell_length_b                    6.8816(6)
_cell_length_c                    12.7702(17)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      523.73(10)
_cell_formula_units_Z             3
_cell_measurement_temperature     296(2)
_exptl_crystal_density_diffrn     3.713
_diffrn_ambient_temperature       296(2)
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Gd1 Gd 0.56458(12) 0.56458(12) 0.0000 0.0098(2) Uani 1 2 d S . .
S1 S 0.5454(4) 0.5579(5) -0.24222(15) 0.0109(4) Uani 1 1 d . . .
O1 O 0.4859(13) 0.3523(13) 0.1688(5) 0.018(2) Uani 1 1 d . . .
O2 O 0.7422(11) 0.6117(11) -0.1748(5) 0.0167(18) Uani 1 1 d . . .
O3 O 0.1696(11) 0.4128(11) 0.0298(6) 0.0152(18) Uani 1 1 d . . .
O4 O 0.8722(14) 0.4959(13) 0.0169(6) 0.0133(19) Uani 1 1 d . . .
O5 O 0.922(2) 0.922(2) 0.0000 0.047(6) Uani 1 2 d S . .
Na1 Na 0.4688(9) 1.0000 0.1667 0.0165(12) Uani 1 2 d S . .
H1 H 0.91(3) 1.03(2) 0.041(10) 0.08(5) Uiso 1 1 d . . .