#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/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
loop_
_publ_author_name
'Laligant, Y'
'Ferey, G'
'Heger, G'
'Pannetier, J'
_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
;
_journal_coden_ASTM              ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              163
_journal_page_last               171
_journal_paper_doi               10.1002/zaac.19875531019
_journal_volume                  553
_journal_year                    1987
_chemical_formula_structural     'Na2 Ni Cr F7'
_chemical_formula_sum            'Cr F7 Na2 Ni'
_chemical_name_systematic        'Disodium nickel chromium fluoride'
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      74
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.183(1)
_cell_length_b                   10.224(1)
_cell_length_c                   7.414(1)
_cell_volume                     544.5
_refine_ls_R_factor_all          0.047
_cod_database_code               1000237
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
F1- -1.000
Ni2+ 2.000
Cr3+ 3.000
