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#$Date: 2016-12-18 03:27:53 +0200 (Sun, 18 Dec 2016) $
#$Revision: 189186 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/53/31/1533172.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_1533172
loop_
_publ_author_name
'Friedrich, A.'
'Kunz, M.'
'Miletich, R.'
'Pattison, P.'
_publ_section_title
;
 High-pressure behavior of Ba (O H)2: phase transitions and bulk modulus
;
_journal_name_full
'Physical Review, Serie 3. B - Condensed Matter (18,1978-)'
_journal_page_first              214103-1
_journal_page_last               214103-8
_journal_volume                  66
_journal_year                    2002
_chemical_formula_sum            'Ba H2 O2'
_chemical_name_systematic        'Ba (O H)2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.813
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.4094
_cell_length_b                   7.9155
_cell_length_c                   6.7745
_cell_volume                     501.971
_citation_journal_id_ASTM        PRBMDO
_cod_data_source_file            Friedrich_PRBMDO_2002_624.cif
_cod_data_source_block           H2Ba1O2
_cod_original_cell_volume        501.9709
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_original_formula_sum        'H2 Ba1 O2'
_cod_database_code               1533172
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
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
_atom_site_attached_hydrogens
O2 O-2 0.416 0.358 0.164 1 0.0 1
Ba1 Ba+2 0.6023 0.6401 0.2498 1 0.0 0
O3 O-2 0.607 0.337 0.476 1 0.0 1
Ba2 Ba+2 0.181 0.5484 0.2168 1 0.0 0
O4 O-2 0.153 0.287 0.467 1 0.0 1
O1 O-2 0.881 0.491 0.19 1 0.0 1
