#------------------------------------------------------------------------------
#$Date: 2023-12-14 19:14:07 +0200 (Thu, 14 Dec 2023) $
#$Revision: 288318 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/43/7204340.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_7204340
loop_
_publ_author_name
'Doi, Yoshihiro'
'Hinatsu, Yukio'
_publ_section_title
;
 Magnetic and calorimetric studies on Ba3LnRu2O9 (Ln = Gd, Ho--Yb) with
 6H-perovskite structure
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1792
_journal_paper_doi               10.1039/b111504a
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'Ba3 Ho O9 Ru2'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_audit_creation_date             2001-12-19
_audit_creation_method           'Converted from *.lst using lst2cif'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   5.8838(2)
_cell_length_b                   5.88380
_cell_length_c                   14.5064(5)
_cell_volume                     434.92(2)
_pd_block_id
2001-12-19|PHASE_01|..creator_name..|..instr_name..
_pd_phase_name                   Ba3HoRu2O9
_cod_data_source_file            b111504a.txt
_cod_data_source_block           compound3
_cod_original_cell_volume        434.92(3)
_cod_database_code               7204340
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,z+1/2
5 y,-x+y,z+1/2
6 x-y,x,z+1/2
7 y,x,-z
8 x-y,-y,-z
9 -x,-x+y,-z
10 -y,-x,-z+1/2
11 -x+y,y,-z+1/2
12 x,x-y,-z+1/2
13 -x,-y,-z
14 y,-x+y,-z
15 x-y,x,-z
16 x,y,-z+1/2
17 -y,x-y,-z+1/2
18 -x+y,-x,-z+1/2
19 -y,-x,z
20 -x+y,y,z
21 x,x-y,z
22 y,x,z+1/2
23 x-y,-y,z+1/2
24 -x,-x+y,z+1/2
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Ba1 2 1.0 0.0 0.0 0.25 Biso 0.74(3) Ba2+
Ba2 4 1.0 0.3333 0.6667 0.90629(9) Biso 0.74(3) Ba2+
Ho 2 1.0 0.0 0.0 0.0 Biso 0.10(5) Ho3+
Ru 4 1.0 0.3333 0.6667 0.16223(9) Biso 0.18(3) Ru4+
O1 6 1.0 0.4884(7) 0.9768(7) 0.25 Biso 0.9(1) O2-
O2 12 1.0 0.1758(7) 0.3516(7) 0.4124(4) Biso 0.9(1) O2-
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2017-01-18T11:38:57+02:00
;
 Added the '_chemical_formula_sum' and '_cell_formula_units_Z' data items
 after consulting the original publication.
;
2 'Vaitkus, Antanas' 2023-12-14T18:43:00+02:00
;
 Changed the y coordinate of atom site 'Ba2' from '0.90629(9' to '0.90629(9)'.
 Changed the y coordinate of atom site 'Ru' from '0.16223(9' to '0.16223(9)'.
 These values were corrected after consulting the original publication.
;
