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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008151.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_1008151
loop_
_publ_author_name
'Sabatier, R'
'Vasson, A M'
'Vasson, A'
'Lethuillier, P'
'Soubeyroux, J L'
'Chevalier, R'
'Cousseins, J C'
_publ_section_title
;
Structural and magnetic studies of cesium fluorotitanate (Cs Ti F₄)
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              369
_journal_page_last               377
_journal_paper_doi               10.1016/0025-5408(82)90087-3
_journal_volume                  17
_journal_year                    1982
_chemical_formula_structural     'Cs Ti F4'
_chemical_formula_sum            'Cs F4 Ti'
_chemical_name_systematic        'Caesium tetrafluorotitanate(III)'
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.897(2)
_cell_length_b                   7.897(2)
_cell_length_c                   6.506(1)
_cell_volume                     405.7
_exptl_crystal_density_meas      4.19
_refine_ls_R_factor_all          0.052
_cod_original_sg_symbol_H-M      'P 4/n m m Z'
_cod_database_code               1008151
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,z
x,1/2-y,z
1/2-x,1/2-y,z
y,x,z
1/2-y,x,z
y,1/2-x,z
1/2-y,1/2-x,z
-x,-y,-z
1/2+x,-y,-z
-x,1/2+y,-z
1/2+x,1/2+y,-z
-y,-x,-z
1/2+y,-x,-z
-y,1/2+x,-z
1/2+y,1/2+x,-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
Cs1 Cs1+ 2 b 0.75 0.25 0.5 1. 0 d
Cs2 Cs1+ 2 c 0.25 0.25 0.4483(3) 1. 0 d
Ti1 Ti3+ 4 d 0. 0. 0. 1. 0 d
F1 F1- 8 i 0.25 -0.0019(19) 0.0470(16) 1. 0 d
F2 F1- 8 j -0.0295(9) -0.0295(9) 0.2840(15) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Ti3+ 3.000
F1- -1.000
