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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000454.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_1000454
loop_
_publ_author_name
'Bulou, A'
'Nouet, J'
_publ_section_title
;
Structural phase transitions in ferroelastic Rb al F4: I. DSC, x-ray
powder diffraction investigations and neutron powder profile refinement
of the structures
;
_journal_coden_ASTM              JPSOAW
_journal_name_full               'Journal of Physics C'
_journal_page_first              183
_journal_page_last               196
_journal_paper_doi               10.1088/0022-3719/15/2/004
_journal_volume                  15
_journal_year                    1982
_chemical_formula_structural     'Rb (Al F4)'
_chemical_formula_sum            'Al F4 Rb'
_chemical_name_systematic        'Rubidium tetrafluoroaluminate'
_space_group_IT_number           127
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      127
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.1375(1)
_cell_length_b                   5.1375(1)
_cell_length_c                   6.2912(1)
_cell_volume                     166.0
_refine_ls_R_factor_all          0.0304
_cod_database_code               1000454
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,z
-y,x,z
y,-x,z
1/2+y,1/2+x,z
1/2-y,1/2-x,z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-z
y,-x,-z
-y,x,-z
1/2-y,1/2-x,-z
1/2+y,1/2+x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Rb1 1.2(1) 0. 0. 1.2(1) 0. 4.5(2)
F1 1.40(8) -1.01(7) 0. 1.40(8) 0. 4.3(1)
F2 2.43(9) 0. 0. 2.43(9) 0. 1.6(2)
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
Rb1 Rb1+ 2 c 0. 0.5 0.5 1. 0 d
Al1 Al3+ 2 a 0. 0. 0. 1. 0 d
F1 F1- 4 g 0.2801(3) 0.2199(3) 0. 1. 0 d
F2 F1- 4 e 0. 0. 0.2771(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Al3+ 3.000
F1- -1.000