#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/24/2002469.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_2002469
loop_
_publ_author_name
'Mueller-Buschbaum, Hk'
'Scheikowski, M'
_publ_section_title
;
Zur Kristallstruktur von Ba3 Ln4 O9 (Ln = Tm, Ho)
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              181
_journal_page_last               187
_journal_paper_doi               10.1002/zaac.19905910121
_journal_volume                  591
_journal_year                    1990
_chemical_formula_structural     'Ba3 Tm4 O9'
_chemical_formula_sum            'Ba3 O9 Tm4'
_chemical_name_systematic        'Tribarium tetrathulium oxide'
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   6.0556(4)
_cell_length_b                   6.0556(4)
_cell_length_c                   24.9572(24)
_cell_volume                     792.6
_refine_ls_R_factor_all          0.047
_cod_original_sg_symbol_H-M      'R 3 H'
_cod_database_code               2002469
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 3 a 0. 0. 0. 1. 0 d
Ba2 Ba2+ 3 a 0. 0. 0.1628(3) 1. 0 d
Ba3 Ba2+ 3 a 0. 0. 0.5771(4) 1. 0 d
Tm1 Tm3+ 3 a 0. 0. 0.4251(5) 1. 0 d
Tm2 Tm3+ 3 a 0. 0. 0.8658(6) 1. 0 d
Tm3 Tm3+ 3 a 0. 0. 0.7382(4) 1. 0 d
Tm4 Tm3+ 3 a 0. 0. 0.3015(5) 1. 0 d
O1 O2- 9 b 0.894(6) 0.665(7) 0.248(1) 1. 0 d
O2 O2- 9 b 0.988(6) 0.424(7) 0.137(1) 1. 0 d
O3 O2- 9 b 0.010(7) 0.417(7) 0.028(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Tm3+ 3.000
O2- -2.000
