#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/4000501.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_4000501
_journal_name_full   'Chemistry of Materials'
_journal_year       2005
_chemical_formula_sum 'H2 Na Nd O9 S2'
_chemical_formula_weight          377.37
_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+1/3'
 '-x+y, -x, z+2/3'
 'y, x, -z'
 'x-y, -y, -z+2/3'
 '-x, -x+y, -z+1/3'
_cell_length_a                    6.968(2)
_cell_length_b                    6.968(2)
_cell_length_c                    12.856(6)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      540.6(4)
_cell_formula_units_Z             3
_cell_measurement_temperature     296(2)
_exptl_crystal_density_diffrn     3.478
_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
Nd1 Nd 0.56586(7) 0.56586(7) 1.0000 0.00792(12) Uani 1 2 d S . .
O1 O 0.4922(7) 0.3592(7) 0.8280(2) 0.0142(9) Uani 1 1 d . . .
O2 O 0.6120(6) 0.7397(6) 0.8222(3) 0.0168(9) Uani 1 1 d . . .
O3 O 0.4111(6) 0.1660(6) 1.0284(3) 0.0145(9) Uani 1 1 d . . .
O4 O 0.4954(7) 0.8772(8) 1.0156(3) 0.0146(10) Uani 1 1 d . . .
S1 S 0.5585(2) 0.5458(2) 0.75580(7) 0.0089(2) Uani 1 1 d . . .
O5 O 0.9234(12) 0.9234(12) 1.0000 0.049(3) Uani 1 2 d S . .
Na1 Na 1.0000 0.4691(5) 0.1667 0.0203(7) Uani 1 2 d S . .
H1 H 1.019(11) 0.924(15) 1.046(5) 0.04(2) Uiso 1 1 d . . .