#------------------------------------------------------------------------------
#$Date: 2015-09-17 22:04:00 +0200 (jue 17 de sep de 2015) $
#$Revision: 156834 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/13/1531378.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_1531378
loop_
_publ_author_name
'Esser, M.'
'Burianek, M.'
'Muehlberg, M.'
'Bulut, S.'
'Held, P.'
'Stade, J.'
'Wickleder, C.'
_publ_section_title
;
 Optical characterization and crystal structure of the novel bronze type
 Cax Ba1-x Nb2 O6 (x = 0.28; CBN-28)
;
_journal_name_full               'Crystal Research and Technology'
_journal_page_first              457
_journal_page_last               464
_journal_volume                  38
_journal_year                    2003
_chemical_formula_sum            'Ba0.75 Ca0.25 Nb2 O6'
_chemical_name_systematic        'Ca0.25 Ba0.75 Nb2 O6'
_space_group_IT_number           100
_symmetry_space_group_name_Hall  'P 4 -2ab'
_symmetry_space_group_name_H-M   'P 4 b m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            5
_cell_length_a                   12.4515
_cell_length_b                   12.4515
_cell_length_c                   3.9673
_cell_volume                     615.090
_citation_journal_id_ASTM        CRTEDF
_cod_data_source_file            Esser_CRTEDF_2003_1815.cif
_cod_data_source_block           Ba0.75Ca0.25Nb2O6
_cod_original_cell_volume        615.0896
_cod_database_code               1531378
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
-x+1/2,y+1/2,z
-y+1/2,-x+1/2,z
x+1/2,-y+1/2,z
y+1/2,x+1/2,z
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
O2 O-2 0.1396 0.0698 -0.038 1 0.0
Nb2 Nb+5 0.07306 0.20966 0.02237 1 0.0
O6 O-2 0.2867 0.4471 0.485 0.5 0.0
O5 O-2 0.3078 0.4061 0.48 0.5 0.0
Nb1 Nb+5 0 0.5 0.0307 1 0.0
O3 O-2 0.2841 0.7841 0.004 1 0.0
Ba1 Ba+2 0.17235 0.67235 0.5099 0.9525 0.0
O4 O-2 0 0.5 0.493 1 0.0
O1 O-2 0.3437 0.0065 -0.017 1 0.0
Ca1 Ca+2 0 0 0.526 0.63 0.0
