#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/22/2002269.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_2002269
loop_
_publ_author_name
'Schenck, R von'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Ueber ein neues Erdalkalioxothallat: Sr4 Tl2 O7
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              113
_journal_page_last               122
_journal_paper_doi               10.1002/zaac.19733960114
_journal_volume                  396
_journal_year                    1973
_chemical_formula_structural     'Sr4 (Tl2 O7)'
_chemical_formula_sum            'O7 Sr4 Tl2'
_chemical_name_systematic        'Tetrastrontium dithallate'
_space_group_IT_number           102
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      102
_symmetry_space_group_name_Hall  'P 4n -2n'
_symmetry_space_group_name_H-M   'P 42 n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.006
_cell_length_b                   5.006
_cell_length_c                   18.73
_cell_volume                     469.4
_exptl_crystal_density_meas      6.12
_cod_database_code               2002269
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
y,x,z
-y,-x,z
1/2+y,1/2-x,1/2+z
1/2-y,1/2+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
Tl1 Tl3+ 4 b 0. 0.5 0. 1. 0 d
Sr1 Sr2+ 2 a 0. 0. 0.1396 1. 0 d
Sr2 Sr2+ 2 a 0. 0. 0.355 1. 0 d
Sr3 Sr2+ 2 a 0. 0. 0.6394 1. 0 d
Sr4 Sr2+ 2 a 0. 0. 0.8654 1. 0 d
O1 O2- 2 a 0. 0. 0. 1. 0 d
O2 O2- 4 b 0. 0.5 0.113 1. 0 d
O3 O2- 4 b 0. 0.5 0.387 1. 0 d
O4 O2- 4 c 0.25 0.25 0.25 0.5 0 d
O5 O2- 4 c 0.25 0.25 0.75 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Sr2+ 2.000
O2- -2.000
