#------------------------------------------------------------------------------
#$Date: 2015-09-09 23:05:58 +0200 (Wed 09 de Sep de 2015) $
#$Revision: 155799 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/06/1530661.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_1530661
loop_
_publ_author_name
'Rudolf, P.R.'
'Clearfield, A.'
'Jorgensen, J.D.'
_publ_section_title
;
 Rietveld refinement results on three nonstoichiometric monoclinic
 NASICONs
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              213
_journal_page_last               224
_journal_volume                  21
_journal_year                    1986
_chemical_formula_sum            'Na3.31 O12 P1.16 Si1.84 Zr1.67'
_chemical_name_systematic        'Na3.31 Zr1.67 (Si O4)1.84 (P O4)1.16'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 123.843
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6736
_cell_length_b                   9.0669
_cell_length_c                   9.2207
_cell_volume                     1088.344
_citation_journal_id_ASTM        SSIOD3
_cod_data_source_file            Rudolf_SSIOD3_1986_1355.cif
_cod_data_source_block           Na3.31O12P1.16Si1.84Zr1.67
_cod_database_code               1530661
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O3 O-2 0.2508 0.1916 0.2033 1 0.0
Na1 Na+1 0.25 0.25 0.5 0.83 0.0
O2 O-2 0.4337 0.4435 0.0856 1 0.0
Na3 Na+1 0.8283 0.0931 0.8368 0.75 0.0
Si1 Si+4 0 0.044 0.25 0.7 0.0
O5 O-2 0.4514 0.172 0.45 1 0.0
Na2 Na+1 0.5 0.9028 0.25 0.98 0.0
Zr1 Zr+4 0.1014 0.2513 0.0567 0.835 0.0
O6 O-2 0.0816 0.1493 0.2356 1 0.0
Si2 Si+4 0.3583 0.1105 0.2577 0.57 0.0
O4 O-2 0.3841 0.1318 0.1136 1 0.0
P2 P+5 0.3583 0.1105 0.2577 0.43 0.0
P1 P+5 0 0.044 0.25 0.3 0.0
O1 O-2 0.1451 0.4278 0.2247 1 0.0
