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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/1/00/02/1000237.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_1000237
_chemical_name_systematic          'Disodium nickel chromium fluoride'
_chemical_formula_structural       'Na2 Ni Cr F7'
_chemical_formula_sum              'Cr F7 Na2 Ni'
_publ_section_title
;
Refinement of the crystal and frustrated magnetic structures of the
direct weberite Na~2~ Ni Cr F~7~ by neutron powder diffraction
;
loop_
_publ_author_name
  'Laligant, Y'
  'Ferey, G'
  'Heger, G'
  'Pannetier, J'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_coden_ASTM                ZAACAB
_journal_volume                    553
_journal_year                      1987
_journal_page_first                163
_journal_page_last                 171
_cell_length_a                     7.183(1)
_cell_length_b                     10.224(1)
_cell_length_c                     7.414(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       544.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'I m m a'
_symmetry_Int_Tables_number        74
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,1/2+y,-z'
  'x,1/2-y,z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2+x,-y,1/2+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/2-x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Na1+   1.000
  F1-   -1.000
  Ni2+   2.000
  Cr3+   3.000
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 a 0. 0. 0. 1.  0 d
  Na2   Na1+   4 d 0.25 0.25 0.75 1.  0 d
  F1    F1-    4 e 0. 0.25 0.144(1) 1.  0 d
  F2    F1-    8 h 0. 0.4120(6) 0.7265(9) 1.  0 d
  F3    F1-   16 j 0.1957(6) 0.3850(4) 0.4361(7) 1.  0 d
  Ni1   Ni2+   4 c 0.25 0.25 0.25 1.  0 d
  Cr1   Cr3+   4 b 0. 0. 0.5 1.  0 d
_refine_ls_R_factor_all            0.047
_cod_database_code 1000237
_journal_paper_doi 10.1002/zaac.19875531019