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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/96/1529608.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_1529608
loop_
_publ_author_name
'Baur, W. H.'
'Dygas, J. R.'
'Whitmore, D. H.'
'Faber, J.'
_publ_section_title
;
 Neutron powder diffraction study and ionic conductivity of
 Na₂Zr₂SiP₂O₁₂ and Na₃Zr₂Si₂PO₁₂
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              935
_journal_page_last               943
_journal_paper_doi               10.1016/0167-2738(86)90290-0
_journal_volume                  18-19
_journal_year                    1986
_chemical_formula_sum            'Na3 O12 P Si2 Zr2'
_chemical_name_systematic        'Na3 Zr2 (Si O4)2 (P O4)'
_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                 123.742
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6513
_cell_length_b                   9.055
_cell_length_c                   9.2198
_cell_volume                     1086.544
_citation_journal_id_ASTM        SSIOD3
_cod_data_source_file            Baur_SSIOD3_1986_1361.cif
_cod_data_source_block           Na3O12P1Si2Zr2
_cod_original_formula_sum        'Na3 O12 P1 Si2 Zr2'
_cod_database_code               1529608
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
P1 P+5 0 0.0392 0.25 0.33 0.0
Na1 Na+1 0.25 0.25 0.5 0.81 0.0
Na2 Na+1 0.5 0.891 0.25 1 0.0
P2 P+5 0.3569 0.1117 0.2586 0.33 0.0
Zr1 Zr+4 0.1015 0.2472 0.0539 1 0.0
Si2 Si+4 0.3569 0.1117 0.2586 0.67 0.0
Na3 Na+1 0.836 0.079 0.842 0.6 0.0
O6 O-2 0.0806 0.1475 0.2444 1 0.0
O5 O-2 0.4491 0.1809 0.4369 1 0.0
O1 O-2 0.1466 0.4366 0.2226 1 0.0
Si1 Si+4 0 0.0392 0.25 0.67 0.0
O4 O-2 0.3812 0.1337 0.1116 1 0.0
O2 O-2 0.4374 0.4439 0.0821 1 0.0
O3 O-2 0.2527 0.1812 0.2028 1 0.0
