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#$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008533.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_1008533
loop_
_publ_author_name
'Nunez, P'
'Tressaud, A'
'Darriet, J'
'Hagenmuller, P'
'Hahn, G'
'Frenzen, G'
'Massa, W'
'Babel, D'
'Boireau, A'
'Soubeyroux, J L'
_publ_section_title
;
A new linear chain compound: crystal and magnetic structures of
Tl~2~MnF~5~.H~2~O
;
_journal_coden_ASTM              INOCAJ
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              770
_journal_page_last               774
_journal_paper_doi               10.1021/ic00031a015
_journal_volume                  31
_journal_year                    1992
_chemical_formula_structural     'Tl2 (Mn F5) (H2 O)'
_chemical_formula_sum            'F5 H2 Mn O Tl2'
_chemical_name_systematic
;
Dithallium catena-pentafluoromanganate(III) hydrate
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.526(2)
_cell_length_b                   7.861(1)
_cell_length_c                   8.317(1)
_cell_volume                     622.8
_refine_ls_R_factor_all          0.034
_cod_original_formula_sum        'H2 F5 Mn O Tl2'
_cod_database_code               1008533
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,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 Tl1+ 8 g 0.2093(6) 0.2961(8) 0.25 1. 0 d
Mn1 Mn3+ 4 a 0. 0. 0. 1. 0 d
F1 F1- 4 c 0. -0.014(2) 0.25 1. 0 d
F2 F1- 8 e 0.191(1) 0. 0. 1. 0 d
F3 F1- 8 f 0. 0.239(2) 0.015(1) 1. 0 d
O1 O2- 4 c 0.5 0.056(2) 0.25 1. 2 d
H1 H1+ 8 f 0.5 0.126(3) 0.152(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Mn3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000