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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/53/48/1534865.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_1534865
loop_
_publ_author_name
'Shpanchenko, R.V.'
'Antipov, E.V.'
'Kovba, L.M.'
_publ_section_title
;
 Ba2ZrO4 and its crystalline hydrates
;
_journal_name_full               'Zhurnal Neorganicheskoi Khimii'
_journal_page_first              599
_journal_page_last               605
_journal_volume                  38
_journal_year                    1993
_chemical_formula_sum            'Ba2 H3.1 O5.55 Zr'
_chemical_name_systematic        'Ba2 Zr O4 (H2 O)1.55'
_space_group_IT_number           123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.167
_cell_length_b                   4.167
_cell_length_c                   8.536
_cell_volume                     148.218
_citation_journal_id_ASTM        ZNOKAQ
_cod_data_source_file            Shpanchenko_ZNOKAQ_1993_1358.cif
_cod_data_source_block           H3.1Ba2O5.55Zr1
_cod_original_cell_volume        148.2182
_cod_original_formula_sum        'H3.1 Ba2 O5.55 Zr1'
_cod_database_code               1534865
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x,-y,-z
y,x,-z
-x,y,-z
-y,-x,-z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
-x,y,z
-y,-x,z
x,-y,z
y,x,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
Ba1 Ba+2 0 0 0.245 1 0.0
O4 O-2 0.5 0.5 0 0.35 0.0
O2 O-2 0.5 0.5 0.247 1 0.0
O3 O-2 0.5 0 0.5 1 0.0
O1 O-2 0 0.5 0 0.6 0.0
Zr1 Zr+4 0.5 0.5 0.5 1 0.0