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#$Date: 2018-09-13 15:59:17 +0300 (Thu, 13 Sep 2018) $
#$Revision: 210922 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/14/2241448.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_2241448
loop_
_publ_author_name
'Lannuzel, François-Xavier'
'Boucher, Florent'
'Boucher, Christophe'
_publ_section_title
;
 Charge-doped nickel oxide, Y~1.90~Ca~0.10~BaNiO₅
;
_journal_coden_ASTM              ACSEBH
_journal_issue                   8
_journal_name_full
;
 Acta Crystallographica, Section E: Structure Reports Online
;
_journal_page_first              i70
_journal_page_last               i71
_journal_paper_doi               10.1107/S1600536801011667
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'Ba Ca0.1 Ni O5 Y1.9'
_chemical_name_systematic        '(Y1.9 Ca0.1) Ba Ni O5'
_space_group_IT_number           71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.7527
_cell_length_b                   5.7581
_cell_length_c                   11.313
_cell_volume                     244.456
_cod_duplicate_entry             2200378
_cod_data_source_file            Lannuzel_ACSEBH_2001_151.cif
_cod_data_source_block           Ba1Ca0.1Ni1O5Y1.9
_cod_original_cell_volume        244.4561
_cod_original_formula_sum        'Ba1 Ca0.1 Ni1 O5 Y1.9'
_cod_database_code               2241448
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,z+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
O1 O-2 0.5 0 0 1 0.0
Ca1 Ca+2 0.5 0 0.20285 0.049 0.0
Ba1 Ba+2 0.5 0.5 0 1 0.0
Y1 Y+3 0.5 0 0.20285 0.951 0.0
Ni1 Ni+2 0 0 0 1 0.0
O2 O-2 0 0.24 0.14833 1 0.0
