#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/79/9007997.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9007997
loop_
_publ_author_name
'Amor, R. B.'
'Zid, M. F.'
_publ_section_title
;
 NaCa1.5(NbO)2O2(AsO4)2
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i228
_journal_page_last               i230
_journal_paper_doi               10.1107/S1600536805031429
_journal_volume                  61
_journal_year                    2005
_chemical_compound_source        Synthetic
_chemical_formula_structural     NaCa1.5(NbO)2O2(AsO4)2
_chemical_formula_sum            'As2 Ca1.5 Na Nb2 O12'
_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                 113.8270
_cell_angle_gamma                90
_cell_length_a                   6.730
_cell_length_b                   22.302
_cell_length_c                   7.4309
_cell_formula_units_Z            4
_cell_volume                     1020.262
_database_code_amcsd             0010458
_exptl_crystal_density_diffrn    3.976
_cod_original_cell_volume        1020.263
_cod_original_formula_sum        'Na Ca1.5 Nb2 As2 O12'
_cod_database_code               9007997
_amcsd_formula_title             NaCa1.5(NbO)2O2(AsO4)2
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-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
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Na 0.50000 0.44084 0.75000 1.00000 0.03470
Ca1 0.00000 0.48192 0.25000 0.87000 0.00806
Ca2 -0.50000 0.27733 0.25000 0.63000 0.02190
Nb 0.00565 0.35792 0.51029 1.00000 0.00618
As1 0.50000 0.41796 0.25000 1.00000 0.00927
As2 0.00000 0.22198 0.25000 1.00000 0.00575
O1 -0.09770 0.26328 0.38580 1.00000 0.01340
O2 0.00000 0.32411 0.75000 1.00000 0.00860
O3 0.07520 0.43450 0.58140 1.00000 0.01320
O4 -0.32210 0.36857 0.41470 1.00000 0.01220
O5 0.31180 0.32501 0.59450 1.00000 0.01790
O6 -0.63030 0.45972 0.35180 1.00000 0.02120
O7 0.00000 0.37148 0.25000 1.00000 0.00920
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010458
