#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/81/1518158.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_1518158
loop_
_publ_author_name
'Luge, R.'
'Hoppe, R.'
_publ_section_title
;
 Neue oxoferrate(III) der alkalimetalle: Cs2Na10[(FeO3)4]
;
_journal_name_full               'Revue de Chimie Minerale'
_journal_page_first              201
_journal_page_last               216
_journal_volume                  23
_journal_year                    1986
_chemical_formula_sum            'Cs2 Fe4 Na10 O12'
_chemical_formula_weight         911.082
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.182(2)
_cell_length_b                   9.182(2)
_cell_length_c                   20.117(4)
_cell_volume                     1696.0(6)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56083
_exptl_absorpt_coefficient_mu    4.131
_exptl_crystal_density_diffrn    3.568
_exptl_crystal_density_meas      3.53
_exptl_crystal_F_000             1680
_refine_ls_number_reflns         1707
_refine_ls_R_factor_gt           0.0961
_refine_ls_wR_factor_gt          0.0596
_cod_data_source_file            RCM-1986-23-201-216.cif
_cod_data_source_block           Cs2Na10
_cod_original_cell_volume        1696.1(8)
_cod_database_code               1518158
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 y,-x,-z
3 -x,-y,z
4 -y,x,-z
5 x,1/2-y,1/4-z
6 1/2-y,-x,3/4+z
7 -x,1/2+y,1/4-z
8 1/2+y,x,3/4+z
9 1/2+x,1/2+y,1/2+z
10 1/2+y,1/2-x,1/2-z
11 1/2-x,1/2-y,1/2+z
12 1/2-y,1/2+x,1/2-z
13 1/2+x,-y,3/4-z
14 -y,1/2-x,1/4+z
15 1/2-x,y,3/4-z
16 y,1/2+x,1/4+z
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
Fe Fe Uani 0.29720(10) 0.04270(10) 0.12900(10) 1.000 0.0083(3)
O1 O Uani 0.50000 0.00000 0.1286(6) 1.000 0.0170(19)
O2 O Uani 0.2901(9) 0.25000 0.12500 1.000 0.021(2)
O3 O Uani 0.4820(8) 0.2279(10) 0.9609(3) 1.000 0.0233(19)
O4 O Uani 0.2741(8) 0.9644(7) 0.6995(4) 1.000 0.0200(19)
Cs Cs Uani 0.25000 0.03560(10) 0.87500 1.000 0.0198(3)
Na1 Na Uani 0.00000 0.00000 0.00000 1.000 0.034(3)
Na2 Na Uani 0.50000 0.00000 0.25000 1.000 0.053(3)
Na3 Na Uani 0.00000 0.00000 0.2579(3) 1.000 0.0107(14)
Na4 Na Uani 0.2476(5) 0.7524(5) 0.2598(2) 1.000 0.0268(11)
Na5 Na Uani 0.5426(8) 0.2477(10) 0.1605(3) 0.500 0.0263(19)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.7527 1.3916 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2886 0.5448 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0218 0.0150 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe O2 103.8(3) . . yes
O1 Fe O4 105.2(4) . 15_545 yes
O1 Fe O3 106.1(4) . 16_544 yes
O2 Fe O4 109.8(2) . 15_545 yes
O2 Fe O3 109.0(3) . 16_544 yes
O3 Fe O4 121.3(3) 16_544 15_545 yes
Fe O1 Fe 179.5(7) . 3_655 yes
Fe O2 Fe 176.1(5) . 5_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe O1 1.9030(10) . yes
Fe O2 1.9062(10) . yes
Fe O4 1.855(8) 15_545 yes
Fe O3 1.852(7) 16_544 yes
