#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/26/2002694.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_2002694
loop_
_publ_author_name
'Strunk, M'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Einkristall-Roentgenstrukturanalyse von Sr3 Ti Ga10 O20
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              323
_journal_page_last               325
_journal_paper_doi               10.1002/zaac.19946200219
_journal_volume                  620
_journal_year                    1994
_chemical_formula_structural     'Sr3 (Ti Ga10 O20)'
_chemical_formula_sum            'Ga10 O20 Sr3 Ti'
_chemical_name_systematic        'Tristrontium tecto-titanodecagallate'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.57(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.451(4)
_cell_length_b                   11.579(3)
_cell_length_c                   5.051(2)
_cell_volume                     856.6
_refine_ls_R_factor_all          0.081
_cod_database_code               2002694
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+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
Sr1 Sr2+ 2 a 0. 0. 0. 1. 0 d
Sr2 Sr2+ 4 i 0.2781(1) 0. 0.2776(4) 1. 0 d
Ti1 Ti4+ 2 b 0. 0.5 0. 0.5 0 d
Ga1 Ga3+ 2 b 0. 0.5 0. 0.5 0 d
Ti2 Ti4+ 4 h 0. 0.3658(2) 0.5 0.25 0 d
Ga2 Ga3+ 4 h 0. 0.3658(2) 0.5 0.75 0 d
Ga3 Ga3+ 8 j 0.1395(1) 0.2841(1) 0.1658(3) 1. 0 d
Ga4 Ga3+ 8 j 0.1430(1) 0.1354(1) 0.6535(3) 1. 0 d
O1 O2- 4 i 0.567(1) 0. 0.390(1) 1. 0 d
O2 O2- 8 j 0.081(1) 0.253(1) 0.428(1) 1. 0 d
O3 O2- 8 j 0.425(1) 0.119(1) 0.109(1) 1. 0 d
O4 O2- 4 i 0.905(1) 0. 0.499(1) 1. 0 d
O5 O2- 8 j 0.742(1) 0.137(1) 0.343(1) 1. 0 d
O6 O2- 8 j 0.141 0.142(1) 0.012(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Ti4+ 4.000
Ga3+ 3.000
O2- -2.000
