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#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/04/4030440.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_4030440
loop_
_publ_author_name
'Schmidt, R.E.'
'Pebler, J.'
'Babel, D.'
_publ_section_title
;
 Structures of cesium containing fluorides, X : crystal structure
 refinements of the ternary fluorides Cs4M3F10 (M = Mg, Co, Ni, Zn= and
 magnetism of Cs4Ni3F10
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              679
_journal_page_last               690
_journal_volume                  29
_journal_year                    1992
_chemical_formula_sum            'Cs4 F10 Ni3'
_chemical_formula_weight         897.71
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.158(1)
_cell_length_b                   14.514(1)
_cell_length_c                   13.736(1)
_cell_volume                     1227.7(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    15.52
_exptl_crystal_density_diffrn    4.857
_exptl_crystal_density_meas      4.87
_exptl_crystal_F_000             1576
_refine_ls_number_reflns         1302
_refine_ls_R_factor_gt           0.030
_refine_ls_wR_factor_gt          0.027
_cod_data_source_file            EJSSIC-1992-29-679-690-2.cif
_cod_data_source_block           Cs4Ni3F10
_cod_original_cell_volume        1227.7
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               4030440
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2-y,1/2+z
3 x,-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 x,1/2+y,1/2-z
7 -x,y,z
8 x,1/2-y,1/2+z
9 1/2+x,1/2+y,z
10 1/2-x,-y,1/2+z
11 1/2+x,1/2-y,-z
12 1/2-x,y,1/2-z
13 1/2-x,1/2-y,-z
14 1/2+x,y,1/2-z
15 1/2-x,1/2+y,z
16 1/2+x,-y,1/2+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
Ni1 Ni Uani 0.00000 0.00000 0.00000 1.000 0.0093(2)
Ni2 Ni Uani 0.00000 0.88231(4) 0.15474(4) 1.000 0.0086(1)
F1 F Uani 0.25000 0.3868(2) 0.25000 1.000 0.0172(7)
F2 F Uani 0.00000 0.7492(2) 0.1483(3) 1.000 0.0230(9)
F3 F Uani 0.00000 0.0259(2) 0.1438(2) 1.000 0.0143(7)
F4 F Uani 0.2869(4) 0.40190(10) 0.03890(10) 1.000 0.0141(5)
Cs1 Cs Uani 0.00000 0.54773(2) 0.13912(2) 1.000 0.0136(1)
Cs2 Cs Uani 0.00000 0.24510(2) 0.11001(3) 1.000 0.0180(1)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 ' 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'
Ni Ni 0.3393 1.1124 ' 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
F3 Ni1 F3 180.00 . 3_555 yes
F3 Ni1 F4 82.60(7) . 9_445 yes
F3 Ni1 F4 97.40(7) . 11_455 yes
F3 Ni1 F4 97.40(7) . 13_555 yes
F3 Ni1 F4 82.60(7) . 15_545 yes
F3 Ni1 F4 97.40(7) 3_555 9_445 yes
F3 Ni1 F4 82.60(7) 3_555 11_455 yes
F3 Ni1 F4 82.60(7) 3_555 13_555 yes
F3 Ni1 F4 97.40(7) 3_555 15_545 yes
F4 Ni1 F4 98.42(8) 9_445 11_455 yes
F4 Ni1 F4 180.00 9_445 13_555 yes
F4 Ni1 F4 81.58(8) 9_445 15_545 yes
F4 Ni1 F4 81.58(8) 11_455 13_555 yes
F4 Ni1 F4 180.00 11_455 15_545 yes
F4 Ni1 F4 98.42(8) 13_555 15_545 yes
F2 Ni2 F3 173.25(15) . 1_565 yes
F1 Ni2 F2 93.54(12) 4_555 . yes
F1 Ni2 F2 93.54(12) 6_555 . yes
F2 Ni2 F4 95.82(10) . 9_455 yes
F2 Ni2 F4 95.82(10) . 15_555 yes
F1 Ni2 F3 90.83(10) 4_555 1_565 yes
F1 Ni2 F3 90.83(10) 6_555 1_565 yes
F3 Ni2 F4 78.98(7) 1_565 9_455 yes
F3 Ni2 F4 78.98(7) 1_565 15_555 yes
F1 Ni2 F1 99.21(2) 4_555 6_555 yes
F1 Ni2 F4 90.59(6) 4_555 9_455 yes
F1 Ni2 F4 166.00(8) 4_555 15_555 yes
F1 Ni2 F4 166.00(8) 6_555 9_455 yes
F1 Ni2 F4 90.59(6) 6_555 15_555 yes
F4 Ni2 F4 78.14(8) 9_455 15_555 yes
Ni2 F1 Ni2 176.31(17) 4_545 9_545 yes
Ni1 F3 Ni2 83.35(11) . 1_545 yes
Ni1 F4 Ni2 83.59(8) 9_555 9_545 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
Ni1 F3 2.011(3) . yes
Ni1 F3 2.011(3) 3_555 yes
Ni1 F4 2.009(2) 9_445 yes
Ni1 F4 2.009(2) 11_455 yes
Ni1 F4 2.009(2) 13_555 yes
Ni1 F4 2.009(2) 15_545 yes
Ni2 F2 1.934(3) . yes
Ni2 F3 2.090(3) 1_565 yes
Ni2 F1 2.0215(5) 4_555 yes
Ni2 F1 2.0215(5) 6_555 yes
Ni2 F4 2.082(2) 9_455 yes
Ni2 F4 2.082(2) 15_555 yes
