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#$Date: 2016-03-21 05:32:32 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178483 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/04/4030419.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_4030419
loop_
_publ_author_name
'Darriet, J.'
'Ducau, M.'
'Tressaud, A.'
_publ_section_title
;
 On the crystal structure of the new perovskite Na4BaxFe4-xF12 (x=0.84(1))
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              395
_journal_page_last               398
_journal_volume                  29
_journal_year                    1992
_chemical_formula_sum            'Ba0.84 F12 Fe3.16 Na4'
_chemical_formula_weight         611.765
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      204
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.075(2)
_cell_length_b                   8.075(2)
_cell_length_c                   8.075(2)
_cell_volume                     526.5(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    7.680
_exptl_crystal_density_diffrn    3.859
_exptl_crystal_F_000             562
_refine_ls_number_parameters     14
_refine_ls_number_reflns         152
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_gt          0.0247
_cod_data_source_file            EJSSIC-1992-29-395-398.cif
_cod_data_source_block           Na4BaxFe4_xF12
_cod_original_cell_volume        526.5(4)
_cod_database_code               4030419
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x,-y,-z
4 -x,y,-z
5 z,x,y
6 -z,-x,y
7 z,-x,-y
8 -z,x,-y
9 y,z,x
10 y,-z,-x
11 -y,z,-x
12 -y,-z,x
13 -x,-y,-z
14 x,y,-z
15 -x,y,z
16 x,-y,z
17 -z,-x,-y
18 z,x,-y
19 -z,x,y
20 z,-x,y
21 -y,-z,-x
22 -y,z,x
23 y,-z,x
24 y,z,-x
25 1/2+x,1/2+y,1/2+z
26 1/2-x,1/2-y,1/2+z
27 1/2+x,1/2-y,1/2-z
28 1/2-x,1/2+y,1/2-z
29 1/2+z,1/2+x,1/2+y
30 1/2-z,1/2-x,1/2+y
31 1/2+z,1/2-x,1/2-y
32 1/2-z,1/2+x,1/2-y
33 1/2+y,1/2+z,1/2+x
34 1/2+y,1/2-z,1/2-x
35 1/2-y,1/2+z,1/2-x
36 1/2-y,1/2-z,1/2+x
37 1/2-x,1/2-y,1/2-z
38 1/2+x,1/2+y,1/2-z
39 1/2-x,1/2+y,1/2+z
40 1/2+x,1/2-y,1/2+z
41 1/2-z,1/2-x,1/2-y
42 1/2+z,1/2+x,1/2-y
43 1/2-z,1/2+x,1/2+y
44 1/2+z,1/2-x,1/2+y
45 1/2-y,1/2-z,1/2-x
46 1/2-y,1/2+z,1/2+x
47 1/2+y,1/2-z,1/2+x
48 1/2+y,1/2+z,1/2-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
F1 F Uani 0.00000 0.1912(3) 0.2937(3) 0.900 0.0219(9)
F2 F Uani 0.00000 0.302(4) 0.195(3) 0.100 0.026(9)
Ba Ba Uani 0.00000 0.00000 0.00000 0.840 0.0129(2)
Fe Fe Uani 0.25000 0.25000 0.25000 0.790 0.0116(2)
Na1 Na Uani 0.9590(8) 0.00000 0.50000 0.500 0.037(3)
Na2 Na Uani 0.00000 0.00000 0.00000 0.161 0.0129(2)
Na3 Na Uani 0.25000 0.25000 0.25000 0.210 0.0116(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
