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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/2/31/10/2311078.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2311078
loop_
_publ_author_name
'Lander, J.J.'
_publ_section_title
;
 The crystal structures of Ni O (Ba O)3, Ni O Ba O, Ba Ni O3, and
 intermediate phases with composition near Ba2 Ni2 O5, with a note on Ni O
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              148
_journal_page_last               156
_journal_volume                  4
_journal_year                    1951
_chemical_formula_sum            'Ba3 Ni O4'
_chemical_name_systematic        'Ni Ba3 O4'
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-P 3* 2n'
_symmetry_space_group_name_H-M   'R -3 c :R'
_cell_angle_alpha                66.8
_cell_angle_beta                 66.8
_cell_angle_gamma                66.8
_cell_formula_units_Z            2
_cell_length_a                   7.14
_cell_length_b                   7.14
_cell_length_c                   7.14
_cell_volume                     294.970
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Lander_ACCRA9_1951_1818.cif
_cod_data_source_block           Ba3Ni1O4
_cod_original_cell_volume        294.9705
_cod_original_sg_symbol_Hall     '-R 3 2"c (-y+z,x+z,-x+y+z)'
_cod_original_formula_sum        'Ba3 Ni1 O4'
_cod_database_code               2311078
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
z,x,y
y,z,x
-y+1/2,-x+1/2,-z+1/2
-z+1/2,-y+1/2,-x+1/2
-x+1/2,-z+1/2,-y+1/2
-x,-y,-z
-z,-x,-y
-y,-z,-x
y-1/2,x-1/2,z-1/2
z-1/2,y-1/2,x-1/2
x-1/2,z-1/2,y-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
O2 O-2 0 0.5 0.25 1 0.0
Ba1 Ba+2 0.6667 0.8333 0.25 1 0.0
O1 O-2 0 0 0 1 0.0
Ni1 Ni+2 0.25 0.25 0.25 1 0.0
