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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/67/1536731.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_1536731
loop_
_publ_author_name
'Porter, Y.'
'Halasyamani, P.S.'
_publ_section_title
;
 New alkali-metal - molybdenum(VI) - selenium(IV) oxides: syntheses,
 structures and characterization of A2 Se Mo O6 (A = Na(+), K(+) or Rb(+))
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              441
_journal_page_last               449
_journal_volume                  174
_journal_year                    2003
_chemical_formula_sum            'Mo Na2 O6 Se'
_chemical_name_systematic        'Na2 (Se Mo O6)'
_space_group_IT_number           198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.375
_cell_length_b                   8.375
_cell_length_c                   8.375
_cell_volume                     587.428
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Porter_JSSCBI_2003_971.cif
_cod_data_source_block           Mo1Na2O6Se1
_cod_original_cell_volume        587.4277
_cod_original_formula_sum        'Mo1 Na2 O6 Se1'
_cod_database_code               1536731
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
z,x,y
-z+1/2,-x,y+1/2
z+1/2,-x+1/2,-y
-z,x+1/2,-y+1/2
y,z,x
y+1/2,-z+1/2,-x
-y,z+1/2,-x+1/2
-y+1/2,-z,x+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
Mo1 Mo+6 0.5073 0.4927 -0.0073 1 0.0
Se1 Se+4 0.8273 0.3273 0.1727 1 0.0
O1 O-2 0.9016 0.5024 0.2447 1 0.0
Na2 Na+1 0.7501 0.2499 0.7499 1 0.0
Na1 Na+1 0.032 0.532 -0.032 1 0.0
O2 O-2 0.3106 0.5147 -0.0759 1 0.0
