#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/24/2002474.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_2002474
loop_
_publ_author_name
'Mueller-Buschbaum, Hk'
'Vogt, R'
_publ_section_title
;
Neue Verbindungen vom Typ M3 Ln10 O18 (M= Ba + Ca; Ln= Sc + Yb, Ho + Y,
La + Y). Ein Beitrag zur Besetzung von Oktaedergeruest und
Tunnelstruktur
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              89
_journal_page_last               95
_journal_paper_doi               10.1002/zaac.19905890110
_journal_volume                  589
_journal_year                    1990
_chemical_formula_structural     'Ba Ca2 Sc5 Yb5 O18'
_chemical_formula_sum            'Ba Ca2 O18 Sc5 Yb5'
_chemical_name_systematic
;
Barium dicalcium pentascandium pentaytterbium oxide
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   17.13789(450)
_cell_length_b                   17.13789(450)
_cell_length_c                   3.2171(45)
_cell_volume                     818.3
_refine_ls_R_factor_all          0.061
_cod_database_code               2002474
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+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+ 2 a 0. 0. 0.2676(62) 0.375 0 d
Ba2 Ba2+ 2 b 0.3333 0.6667 0.0977(43) 0.625 0 d
Ca1 Ca2+ 6 c 0.3302(5) 0.0017(5) 0.75 0.6667 0 d
Yb1 Yb3+ 6 c 0.3302(5) 0.0017(5) 0.75 0.3333 0 d
Yb2 Yb3+ 6 c 0.1135(3) 0.8825(3) 0.2592(30) 0.4444 0 d
Sc1 Sc3+ 6 c 0.1135(3) 0.8825(3) 0.2592(30) 0.5556 0 d
Yb3 Yb3+ 6 c 0.4494(3) 0.5516(3) 0.2560(33) 0.4444 0 d
Sc2 Sc3+ 6 c 0.4494(3) 0.5516(3) 0.2560(33) 0.5556 0 d
Yb4 Yb3+ 6 c 0.7816(3) 0.2173(3) 0.2445(33) 0.4444 0 d
Sc3 Sc3+ 6 c 0.7816(3) 0.2173(3) 0.2445(33) 0.5556 0 d
O1 O2- 6 c 0.162(2) 0.132(2) 0.243(12) 1. 0 d
O2 O2- 6 c 0.508(3) 0.814(3) 0.243(12) 1. 0 d
O3 O2- 6 c 0.838(4) 0.482(4) 0.232(14) 1. 0 d
O4 O2- 6 c 0.313(2) 0.086(2) 0.244(12) 1. 0 d
O5 O2- 6 c 0.635(2) 0.752(2) 0.278(12) 1. 0 d
O6 O2- 6 c 0.980(3) 0.431(3) 0.321(11) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ca2+ 2.000
Yb3+ 3.000
Sc3+ 3.000
O2- -2.000
