#------------------------------------------------------------------------------
#$Date: 2015-07-12 21:46:41 +0300 (Sun, 12 Jul 2015) $
#$Revision: 148215 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/69/1526934.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_1526934
loop_
_publ_author_name
'Weller, M.T.'
'Skinner, S.J.'
_publ_section_title
;
 Neutron and X-ray powder diffraction studies of the oxynitrides Sr W (O,
 N)3, Ba3 W2 (O, N)8 and Ba3 Mo2 (O, N)8
;
_journal_name_full
'International Journal of Inorganic Materials'
_journal_page_first              463
_journal_page_last               467
_journal_volume                  2
_journal_year                    2000
_chemical_formula_sum            'Ba3 Mo2 N1.96 O6.04'
_chemical_name_systematic        'Ba3 Mo2 (O6.04 N1.96)'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.9706
_cell_length_b                   5.9706
_cell_length_c                   21.502
_cell_volume                     663.813
_citation_journal_id_ASTM        IJIMCR
_cod_data_source_file            Weller_IJIMCR_2000_856.cif
_cod_data_source_block           Ba3Mo2N1.96O6.04
_cod_original_cell_volume        663.8126
_cod_database_code               1526934
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+1/3
-x+2/3,-x+y+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+2/3
-x+1/3,-x+y+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
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+5 0.3333 0.6667 0.07283 1 0.0
N2 N-3 0 0 0.32508 0.265 0.0
N1 N-3 0.16382 0.32764 0.5665 0.238 0.0
Ba2 Ba+2 0.6667 0.3333 0.12888 1 0.0
O1 O-2 0.16382 0.32764 0.5665 0.762 0.0
O2 O-2 0 0 0.32508 0.735 0.0
Ba1 Ba+2 0 0 0 1 0.0
