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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/1/00/80/1008081.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_1008081
_chemical_name_systematic          'Heptasodium hexazirconium fluoride'
_chemical_formula_structural       'Na7 Zr6 F31'
_chemical_formula_sum              'F31 Na7 Zr6'
_publ_section_title                'The crystal structure of Na~7~ Zr~6~ F~31~'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 H'
loop_
_publ_author_name
  'Burns, J H'
  'Ellison, R D'
  'Levy, H A'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    24
_journal_year                      1968
_journal_page_first                230
_journal_page_last                 237
_cell_length_a                     13.807
_cell_length_b                     13.807
_cell_length_c                     9.429
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1556.7
_cell_formula_units_Z              3
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x,2/3-y,2/3-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
  '2/3+x-y,1/3+x,1/3-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Na1+   1.000
  Zr4+   4.000
  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+  18 f 0.0792(2) 0.3040(2) 0.4926(2) 1.  0 d
  Na2   Na1+   3 b 0. 0. 0.5 1.  0 d
  Zr1   Zr4+  18 f 0.18955(3) 0.05153(2) 0.17903(3) 1.  0 d
  F1    F1-   18 f 0.3558(2) 0.1114(2) 0.0917(2) 1.  0 d
  F2    F1-   18 f 0.1835(2) 0.0554(2) 0.3944(3) 1.  0 d
  F3    F1-   18 f 0.2735(2) 0.3706(2) 0.4243(3) 1.  0 d
  F4    F1-   18 f 0.2088(2) 0.1585(2) 0.0017(2) 1.  0 d
  F5    F1-   18 f 0.2432(2) 0.5417(2) 0.4416(3) 1.  0 d
  F6    F1-    6 c 0. 0. 0.0526(5) 0.5  0 d
_refine_ls_R_factor_all            0.027
_cod_database_code 1008081
_journal_paper_doi 10.1107/S0567740868002013