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#$Date: 2017-09-02 23:26:58 +0200 (Sat 02 de Sep de 2017) $
#$Revision: 200131 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/26/2002606.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_2002606
loop_
_publ_author_name
'Schüter, D.'
'Müller-Buschbaum, Hk.'
_publ_section_title
;
 Weitere Verbindungen mit Verwandtschaft zum α-Ba₂ScAl₅ Typ:
 Ba₆Rh~2.33~Yb₂Al~1.67~O₁₅, Ba~5.5~Ca~0.5~Rh₂Y₂Al₂O₁₅
 und Ba₆Rh₄Al₂O₁₅
;
_journal_coden_ASTM              JALCEU
_journal_issue                   1
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              51
_journal_page_last               55
_journal_paper_doi               10.1016/0925-8388(93)90617-V
_journal_volume                  197
_journal_year                    1993
_chemical_formula_structural     'Ba5.5 Ca0.5 Rh2 Y2 Al2 O15'
_chemical_formula_sum            'Al2 Ba5.5 Ca0.5 O15 Rh2 Y2'
_chemical_name_systematic
;
Barium calcium rhodium yttrium aluminium oxide (5.5/0.5/2/2/2/15)
;
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      187
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.859(1)
_cell_length_b                   5.859(1)
_cell_length_c                   14.6914(65)
_cell_volume                     436.8
_refine_ls_R_factor_all          0.087
_cod_original_formula_sum        'Al2 Ba5.5 Ca.5 O15 Rh2 Y2'
_cod_database_code               2002606
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,-z
-y,x-y,-z
y-x,-x,-z
-y,-x,z
y-x,y,z
x,x-y,z
-y,-x,-z
y-x,y,-z
x,x-y,-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+ 1 a 0. 0. 0. 0.5 0 d
Ca1 Ca2+ 1 a 0. 0. 0. 0.5 0 d
Ba2 Ba2+ 2 h 0.3333 0.6667 0.1741(5) 1. 0 d
Ba3 Ba2+ 2 i 0.6667 0.3333 0.6498(5) 1. 0 d
Ba4 Ba2+ 1 b 0. 0. 0.5 1. 0 d
Al1 Al3+ 2 i 0.6667 0.3333 0.1230(24) 1. 0 d
Rh1 Rh3+ 2 h 0.3333 0.6667 0.5878(6) 1. 0 d
Y1 Y3+ 2 g 0. 0. 0.2451(12) 1. 0 d
O1 O2- 6 n 0.344(8) 0.172(4) 0.152(2) 1. 0 d
O2 O2- 3 k 0.498(4) 0.502(4) 0.5 0.6667 0 d
O3 O2- 6 n 0.180(4) 0.360(9) 0.335(2) 1. 0 d
O4 O2- 3 j 0.510(5) 0.02(1) 0. 0.3333 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ca2+ 2.000
Al3+ 3.000
Rh3+ 3.000
Y3+ 3.000
O2- -2.000
