#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/16/2101673.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101673
loop_
_publ_author_name
'Haile, S. M.'
'Wuensch, B. J.'
'Laudise, R. A.'
'Maier, J.'
_publ_section_title
;
 Structure of Na~3~NdSi~6~O~15~.2H~2~O -- a Layered Silicate with Paths
 for Possible Fast-Ion Conduction
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              7
_journal_page_last               17
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'H4 Na3 Nd O17 Si6'
_[local]_cod_chemical_formula_sum_orig 'H4 Na3 Nd1 O17 Si6'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2 -2'
_symmetry_space_group_name_H-M   'C m m 2'
_atom_type_scat_source           SHELXL93
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.385(2)
_cell_length_b                   30.831(7)
_cell_length_c                   7.1168(13)
_cell_measurement_reflns_used    21
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       Wyckoff
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_theta_max         27.5
_exptl_absorpt_correction_T_max  0.103
_exptl_absorpt_correction_T_min  0.063
_exptl_crystal_density_diffrn    2.68
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.863
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_number_reflns         1113
_refine_ls_R_factor_obs          0.0267
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;w = 1/[\s^2^(F~o~^2^) + 0.1227P^2^ + 59.8687P]
where P = 1/3(F~o~^2^ + F~c~^2^)
;
_refine_ls_wR_factor_obs         0.0817
_reflns_number_observed          1113
_reflns_number_total             1113
_reflns_observed_criterion       I>=2\s(I)
_[local]_cod_data_source_file    du0411.cif
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,z
-x,y,z
1/2+x,1/2+y,z
1/2-x,1/2-y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Nd .5 .368900(10) .99823(9)
Na(1) .0 .3760(2) .9743(15)
Na(2) .2815(10) .2376(3) .1388(12)
Na(3) .5 .5 .842(2)
Na(4) .2417(12) .4627(3) .7888(13)
Si(1) .5 .41599(7) .5077(6)
Si(2) .2080(2) .29814(6) .7117(3)
Si(3) .5 .31787(9) .4044(4)
Si(4) .2093(3) .45021(7) .2481(3)
O(1) .3222(7) .3029(2) .5194(12)
O(2) .2601(7) .4179(2) .0851(8)
O(3) .5 .3711(2) .3811(13)
O(4) .0 .2992(2) .6374(12)
O(5) .25 .25 .7998(13)
O(6) .5 .3005(2) .1943(12)
O(7) .0 .4456(3) .3124(12)
O(8) .3218(7) .4428(2) .4425(8)
O(9) .2500(7) .3330(2) .8680(9)
O(10) .5 .4099(2) .7282(11)
O(11) .2426(11) .5 .1785(12)
OW(1) .0 .3097(4) .206(2)
OW(2) .076(2) .4471(6) .769(2)
_cod_database_code 2101673