#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/00/14/1001499.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_1001499
loop_
_publ_author_name
'Michel, C'
'Hervieu, M'
'Raveau, B'
'Li, S'
'Greaney, M'
'Fine, S'
'Potenza, J'
'Greenblatt, M'
_publ_section_title
;
SrTl~2~O~4~, a semi-metal with the CaFe~2~O~4~ structure
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              123
_journal_page_last               128
_journal_paper_doi               10.1016/0025-5408(91)90001-3
_journal_volume                  26
_journal_year                    1991
_chemical_formula_structural     'Sr (Tl2 O4)'
_chemical_formula_sum            'O4 Sr Tl2'
_chemical_name_systematic        'Strontium dithallate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0411(2)
_cell_length_b                   11.6975(5)
_cell_length_c                   3.4006(5)
_cell_volume                     399.4
_refine_ls_R_factor_all          0.062
_cod_database_code               1001499
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,y,1/2-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
Tl1 Tl3+ 4 c 0.4225(3) 0.6080(2) 0.25 1. 0 d
Tl2 Tl3+ 4 c 0.4215(2) 0.1096(2) 0.25 1. 0 d
Sr1 Sr2+ 4 c 0.7536(5) 0.6254(4) 0.25 1. 0 d
O1 O2- 4 c 0.2140(25) 0.169(2) 0.25 1. 0 d
O2 O2- 4 c 0.1298(23) 0.4721(21) 0.25 1. 0 d
O3 O2- 4 c 0.5354(25) 0.7792(21) 0.25 1. 0 d
O4 O2- 4 c 0.4186(25) 0.4223(19) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Sr2+ 2.000
O2- -2.000
