#------------------------------------------------------------------------------
#$Date: 2025-08-18 17:14:33 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301778 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/49/1534963.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_1534963
loop_
_publ_author_name
'Beck, H.P.'
'Limmer, A.'
_publ_section_title
;
 Die Verfeinerung der Kristallstrukturen von Ca H Cl, Sr H Cl, Ba H Cl, Ba
 H Br und Ba H I
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              185
_journal_page_last               190
_journal_volume                  502
_journal_year                    1983
_chemical_formula_sum            'Ba H I'
_space_group_IT_number           129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.716
_cell_length_b                   4.716
_cell_length_c                   7.752
_cell_volume                     172.410
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Beck_ZAACAB_1983_266.cif
_cod_data_source_block           H1Ba1I1
_cod_original_cell_volume        172.4096
_cod_original_formula_sum        'H1 Ba1 I1'
_cod_database_code               1534963
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/2,x,z
-x+1/2,-y+1/2,z
y,-x+1/2,z
x+1/2,-y,-z
y+1/2,x+1/2,-z
-x,y+1/2,-z
-y,-x,-z
-x,-y,-z
y-1/2,-x,-z
x-1/2,y-1/2,-z
-y,x-1/2,-z
-x-1/2,y,z
-y-1/2,-x-1/2,z
x,-y-1/2,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
I1 I-1 0.25 0.25 0.6578 1 0.0
Ba1 Ba+2 0.25 0.25 0.1767 1 0.0
H1 H-1 0.75 0.25 0 1 0.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139047017
