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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000144.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_1000144
_chemical_name_systematic          'Sodium lead diiron(III) fluoride'
_chemical_formula_structural       'Na Pb Fe2 F9'
_chemical_formula_sum              'F9 Fe2 Na Pb'
_publ_section_title
;
Structure determination of Na Pb Fe2 F9 by x-ray powder diffraction
;
loop_
_publ_author_name                  'Le Bail, A'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    83
_journal_year                      1989
_journal_page_first                267
_journal_page_last                 271
_cell_length_a                     7.308(3)
_cell_length_b                     12.559(5)
_cell_length_c                     7.640(3)
_cell_angle_alpha                  90
_cell_angle_beta                   93.06(2)
_cell_angle_gamma                  90
_cell_volume                       700.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Na1+   1.000
  Pb2+   2.000
  Fe3+   3.000
  F1-   -1.000
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
  Na1   Na1+   4 c 0.25 0.25 0. 0.9  0 d
  Pb1   Pb2+   4 c 0.25 0.25 0. 0.1  0 d
  Pb2   Pb2+   4 e 0. 0.0275(1) 0.25 0.9  0 d
  Na2   Na1+   4 e 0. 0.0275(1) 0.25 0.1  0 d
  Fe1   Fe3+   4 d 0.25 0.25 0.5 1.  0 d
  Fe2   Fe3+   4 b 0. 0.5 0. 1.  0 d
  F1    F1-    8 f 0.256(1) 0.0409(9) 0.976(1) 1.  0 d
  F2    F1-    8 f 0.207(2) 0.1937(7) 0.280(1) 1.  0 d
  F3    F1-    8 f 0.082(1) 0.1527(8) 0.578(1) 1.  0 d
  F4    F1-    8 f 0.039(1) 0.3453(8) 0.463(1) 1.  0 d
  F5    F1-    4 e 0. 0.527(1) 0.25 1.  0 d
_refine_ls_R_factor_all            0.092
_cod_database_code 1000144
_journal_paper_doi 10.1016/0022-4596(89)90176-X