#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000146.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_1000146
_chemical_name_systematic
;
Dirubidium sodium tris(tetrafluoroaluminate)
;
_chemical_formula_structural       'Rb2 Na (Al F4)3'
_chemical_formula_sum              'Al3 F12 Na Rb2'
_publ_section_title
;
Structure determination of A2 Na Al3 F12 (A= K, Na)
;
loop_
_publ_author_name
  'Le Bail, A'
  'Gao, Y'
  'Fourquet, J L'
  'Jacoboni, C J'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    25
_journal_year                      1990
_journal_page_first                831
_journal_page_last                 839
_cell_length_a                     12.046(6)
_cell_length_b                     6.984(4)
_cell_length_c                     7.093(4)
_cell_angle_alpha                  90
_cell_angle_beta                   125.04(4)
_cell_angle_gamma                  90
_cell_volume                       488.6
_cell_formula_units_Z              2
_exptl_crystal_density_meas        3.4
_symmetry_space_group_name_H-M     'P 1 21/m 1'
_symmetry_Int_Tables_number        11
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
  'x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Rb1+   1.000
  Na1+   1.000
  Al3+   3.000
  F1-   -1.000
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 e 0.8827(2) 0.25 0.8768(3) 1.  0 d
  Rb2   Rb1+   2 e 0.3618(2) 0.75 0.8805(3) 1.  0 d
  Na1   Na1+   2 e 0.2450(5) 0.25 0.0264(9) 1.  0 d
  Al1   Al3+   2 d 0.5 0.5 0.5 1.  0 d
  Al2   Al3+   2 c 0. 0. 0.5 1.  0 d
  Al3   Al3+   2 e 0.2716(3) 0.25 0.5605(6) 1.  0 d
  F1    F1-    2 e 0.5108(8) 0.25 0.4333(13) 1.  0 d
  F2    F1-    2 e 0.3608(8) 0.25 0.8577(14) 1.  0 d
  F3    F1-    2 e 0.0564(8) 0.75 0.5623(13) 1.  0 d
  F4    F1-    2 e 0.8209(8) 0.75 0.7320(14) 1.  0 d
  F5    F1-    4 f 0.6393(5) 0.0319(8) 0.7849(9) 1.  0 d
  F6    F1-    4 f 0.3849(5) 0.0648(8) 0.5831(8) 1.  0 d
  F7    F1-    4 f 0.9308(5) 0.9633(9) 0.2097(9) 1.  0 d
  F8    F1-    4 f 0.8371(5) 0.5612(8) 0.4499(9) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Rb1   0.0257(9) 0. 0. 0.0253(9) 0.0159(7) 0.0227(9)
  Rb2   0.0193(8) 0. 0. 0.0261(9) 0.0066(6) 0.0138(8)
_refine_ls_R_factor_all            0.038