#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000376.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_1000376
loop_
_publ_author_name
'Pierrard, A'
'de Kozak, A'
'Gredin, P'
'Renaudin, J'
_publ_section_title
;
The crystal structure of Pb8 Fe(II) Fe(III)2 F24: an ordered fluorite-
like compound
;
_journal_coden_ASTM              ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              1053
_journal_page_last               1057
_journal_paper_doi               10.1002/zaac.19956210627
_journal_volume                  621
_journal_year                    1995
_chemical_formula_structural     'Pb8 Fe3 F24'
_chemical_formula_sum            'F24 Fe3 Pb8'
_chemical_name_systematic        'Octalead iron diiron(III) fluoride'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                89.75(2)
_cell_angle_beta                 105.79(2)
_cell_angle_gamma                89.38(2)
_cell_formula_units_Z            2
_cell_length_a                   20.118(3)
_cell_length_b                   5.597(1)
_cell_length_c                   9.440(2)
_cell_volume                     1022.7
_refine_ls_R_factor_all          0.048
_cod_database_code               1000376
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
Pb1 Pb2+ 4 i 0.7252(1) 0.0088(2) 0.6407(1) 1. 0 d
Pb2 Pb2+ 4 i 0.6303(1) 0.0113(1) 0.1704(1) 1. 0 d
Pb3 Pb2+ 4 i 0.8218(1) 0.0003(1) 0.1033(1) 1. 0 d
Pb4 Pb2+ 4 i 0.0865(1) 0.0029(2) 0.4373(1) 1. 0 d
Fe1 Fe2+ 2 a 0. 0. 0. 1. 0 d
Fe2 Fe3+ 4 i 0.5476(2) 0.0022(5) 0.7522(3) 1. 0 d
F1 F1- 4 i 0.7251(6) 0.2494(20) 0.1265(12) 1. 0 d
F2 F1- 4 i 0.1772 0.2451(22) 0.3918(12) 1. 0 d
F3 F1- 4 i 0.6830(6) 0.2391(20) 0.384(1) 1. 0 d
F4 F1- 4 i 0.6425(6) 0.0602(25) 0.8591(14) 1. 0 d
F5 F1- 4 i 0.9565(7) 0.2121(22) 0.3647(14) 1. 0 d
F6 F1- 4 i 0.8199(6) 0.0590(26) 0.3586(12) 1. 0 d
F7 F1- 4 i 0.4475(8) 0.2761(23) 0.1183(14) 1. 0 d
F8 F1- 4 i 0.9815(9) 0.3093(25) 0.1068(15) 1. 0 d
F9 F1- 4 i 0.4140(8) 0.1847(22) 0.3743(14) 1. 0 d
F10 F1- 4 i 0.5481(6) 0.0545(25) 0.3369(13) 1. 0 d
F11 F1- 4 i 0.9116(8) 0.0353(26) 0.8594(14) 1. 0 d
F12 F1- 4 i 0.2286(6) 0.2554(21) 0.1320(12) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Fe2+ 2.000
Fe3+ 3.000
F1- -1.000
