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#$Date: 2017-09-03 18:56:57 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200141 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000175.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_1000175
loop_
_publ_author_name
'Fourquet, J. L.'
'Plet, F.'
'de Pape, R.'
_publ_section_title
;
 RbAlF₄: Structure of Its β Metastable Form and Description of the
 Mechanism of Its Irreversible and Topotactic Phase Transition
 β → α
;
_journal_coden_ASTM              ACBCAR
_journal_issue                   9
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Crystallography and
 Crystal Chemistry
;
_journal_page_first              1997
_journal_page_last               2000
_journal_paper_doi               10.1107/S0567740880007790
_journal_volume                  36
_journal_year                    1980
_chemical_formula_structural     'Rb Al F4'
_chemical_formula_sum            'Al F4 Rb'
_chemical_name_systematic        'Rubidium aluminium tetrafluoride - β'
_space_group_IT_number           120
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      120
_symmetry_space_group_name_Hall  'I -4 -2c'
_symmetry_space_group_name_H-M   'I -4 c 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            20
_cell_length_a                   11.666(5)
_cell_length_b                   11.666(5)
_cell_length_c                   12.551(6)
_cell_volume                     1708.1
_refine_ls_R_factor_all          0.0178
_cod_database_code               1000175
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,1/2+z
x,-y,1/2+z
-y,x,-z
y,-x,-z
-y,-x,1/2-z
y,x,1/2-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-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-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
Rb1 Rb1+ 4 a 0. 0. 0.25 1. 0 d
Rb2 Rb1+ 16 i 0.3415(2) 0.8404(2) 0.6881 1. 0 d
Al1 Al3+ 4 d 0.5 0. 0. 1. 0 d
Al2 Al3+ 16 i 0.7926(1) 0.0763(1) 0.0007(7) 1. 0 d
F1 F1- 16 i 0.3445(2) 0.0011(2) 0.0015(11) 1. 0 d
F2 F1- 16 i 0.1419(2) 0.0667(2) 0.0012(16) 1. 0 d
F3 F1- 16 i 0.0777(10) 0.2061(9) 0.1385(10) 1. 0 d
F4 F1- 16 i -0.0801(9) -0.2111(9) -0.1400(8) 1. 0 d
F5 F1- 8 h 0.2184(2) -0.2816(2) 0.5 1. 0 d
F6 F1- 8 g 0. 0.5 0.1379(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Al3+ 3.000
F1- -1.000
