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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000457.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_1000457
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           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2124(2)
_cell_length_b                   7.2073(2)
_cell_length_c                   6.2396(1)
_cell_volume                     324.3
_refine_ls_R_factor_all          0.0398
_cod_original_sg_symbol_H-M      'P m m n Z'
_cod_database_code               1000457
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
-x,-y,-z
1/2+x,-y,-z
-x,1/2+y,-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
Rb1 Rb1+ 2 a 0.25 0.25 0.487(1) 1. 0 d
Rb2 Rb1+ 2 b 0.25 0.75 0.533(1) 1. 0 d
Al1 Al3+ 4 c 0. 0. 0. 1. 0 d
F1 F1- 4 e 0.25 -0.0356(7) -0.021(1) 1. 0 d
F2 F1- 4 f 0.0396(6) 0.25 0.0350(8) 1. 0 d
F3 F1- 8 g -0.0098(6) -0.0232(3) 0.2786(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Al3+ 3.000
F1- -1.000