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#$Date: 2025-08-18 17:33:07 +0200 (Mon, 18 Aug 2025) $
#$Revision: 301779 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/54/10/1541006.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_1541006
loop_
_publ_author_name
'Stahl, R.'
'Jacobs, H.'
_publ_section_title
;
 Synthese und Kristallstruktur von Ba Zn (O H)4 . (H2 O)
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              21
_journal_page_last               24
_journal_volume                  624
_journal_year                    1998
_chemical_formula_sum            'Ba H6 O5 Zn'
_chemical_name_systematic        'Ba Zn (O H)4 (H2 O)'
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   11.786
_cell_length_b                   17.9719
_cell_length_c                   7.9336
_cell_volume                     1680.470
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Stahl_ZAACAB_1998_1827.cif
_cod_data_source_block           H6Ba1O5Zn1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-12
;
_cod_original_cell_volume        1680.47
_cod_original_formula_sum        'H6 Ba1 O5 Zn1'
_cod_database_code               1541006
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,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
_atom_site_attached_hydrogens
Ba1 Ba+2 0.5034 0.0452 0.62965 1 0.0 0
Ba2 Ba+2 0.5039 0.28724 0.5715 1 0.0 0
Ba3 Ba+2 0.4978 0.62487 0.5679 1 0.0 0
Zn1 Zn+2 0.2186 0.288 0.8417 1 0.0 0
Zn2 Zn+2 0.2213 0.6178 0.8626 1 0.0 0
Zn3 Zn+2 0.2197 0.9499 0.8545 1 0.0 0
O1 O-2 0.023 0.2641 0.24 1 0.0 2
O2 O-2 0.032 0.5984 0.467 1 0.0 2
O3 O-2 0.029 0.9334 0.237 1 0.0 2
O4 O-2 0.164 0.3394 0.043 1 0.0 1
O5 O-2 0.141 0.6608 0.059 1 0.0 1
O6 O-2 0.166 0.0155 0.034 1 0.0 1
O7 O-2 0.148 0.3307 0.648 1 0.0 1
O8 O-2 0.177 0.6715 0.664 1 0.0 1
O9 O-2 0.155 0.9816 0.636 1 0.0 1
O10 O-2 0.155 0.186 0.85 1 0.0 1
O11 O-2 0.153 0.5158 0.857 1 0.0 1
O12 O-2 0.162 0.8501 0.883 1 0.0 1
O13 O-2 0.385 0.2756 0.866 1 0.0 1
O14 O-2 0.389 0.6106 0.879 1 0.0 1
O15 O-2 0.382 0.9502 0.834 1 0.0 1
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139047757
