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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000135.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_1000135
loop_
_publ_author_name
'Le Bail, A'
_publ_section_title
;
Structure of Sr5 Zr3 F22 determined from an inversion twinned crystal
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              1211
_journal_page_last               1222
_journal_volume                  33
_journal_year                    1996
_chemical_formula_structural     'Sr5 Zr3 F22'
_chemical_formula_sum            'F22 Sr5 Zr3'
_chemical_name_systematic        'Pentastrontium trizirconium fluoride'
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.655(1)
_cell_length_b                   10.313(1)
_cell_length_c                   10.255(1)
_cell_volume                     809.6
_refine_ls_R_factor_all          0.036
_cod_database_code               1000135
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+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
Sr1 Sr2+ 4 c 0.73775(4) 0.20588(4) 0.25277(3) 1. 0 d
Sr2 Sr2+ 2 a 0. 0. 0.97633(5) 1. 0 d
Sr3 Sr2+ 2 a 0. 0. 0.53878(4) 1. 0 d
Sr4 Sr2+ 2 b 0. 0.5 0.06070(5) 1. 0 d
Zr1 Zr4+ 4 c 0.24693(4) 0.21174(3) 0.22536(3) 1. 0 d
Zr2 Zr4+ 2 b 0. 0.5 0.46166(4) 1. 0 d
F1 F1- 4 c 0.2596(3) 0.3457(2) 0.0748(2) 1. 0 d
F2 F1- 4 c 0.0131(3) 0.2017(3) 0.1246(2) 1. 0 d
F3 F1- 4 c 0.4722(3) 0.1582(3) 0.1250(2) 1. 0 d
F4 F1- 4 c 0.2174(3) 0.0174(2) 0.1672(2) 1. 0 d
F5 F1- 4 c 0.4344(3) 0.3420(3) 0.2932(3) 1. 0 d
F6 F1- 4 c 0.0902(3) 0.3891(2) 0.2936(2) 1. 0 d
F7 F1- 4 c 0.0688(3) 0.1512(3) 0.3645(2) 1. 0 d
F8 F1- 4 c 0.4110(3) 0.1098(3) 0.3703(3) 1. 0 d
F9 F1- 4 c 0.2110(3) 0.6076(2) 0.3994(2) 1. 0 d
F10 F1- 4 c 0.2383(3) 0.1125(2) 0.8857(2) 1. 0 d
F11 F1- 4 c 0.2120(3) 0.3935(3) 0.5273(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Zr4+ 4.000
F1- -1.000
