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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/7/22/27/7222777.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_7222777
loop_
_publ_author_name
'Reckeweg, O.'
'Molstad, J.C.'
'Levy, S.'
'DiSalvo, F.J.'
_publ_section_title
;
 Syntheses and crystal structures of the new ternary barium halide
 hydrides Ba2 H3 X (X = Cl or Br)
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische 
Chemie (42,1987-)
;
_journal_page_first              23
_journal_page_last               27
_journal_volume                  62
_journal_year                    2007
_chemical_formula_sum            'Ba2 Br H3'
_chemical_name_systematic        'Ba2 H3 Br'
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.4492
_cell_length_b                   4.4492
_cell_length_c                   7.5448
_cell_volume                     129.343
_citation_journal_id_ASTM        ZNBSEN
_cod_data_source_file            Reckeweg_ZNBSEN_2007_1946.cif
_cod_data_source_block           H3Ba2Br1
_cod_original_cell_volume        129.3428
_cod_original_formula_sum        'H3 Ba2 Br1'
_cod_database_code               7222777
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,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
Br1 Br-1 0 0 0.5 1 0.0
H1 H-1 0.3333 0.6667 0.1455 1 0.0
H2 H-1 0 0 0 1 0.0
Ba1 Ba+2 0.3333 0.6667 0.80057 1 0.0
