#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008794.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_1008794
_chemical_name_systematic          'Cobalt hexafluorozirconate - LT'
_chemical_formula_structural       'Co (Zr F6)'
_chemical_formula_sum              'Co F6 Zr'
_publ_section_title
;
Structural phase transition in the ordered fluorides M(II) Zr F6 (M(II)
= Co, Zn) : I.Structural study
;
_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
  'Rodriguez, V'
  'Couzi, M'
  'Tressaud, A'
  'Grannec, J'
  'Chaminade, J P'
  'Soubeyroux, J L'
_journal_name_full                 'Journal of Physics: Condensed Matter'
_journal_coden_ASTM                JCOMEL
_journal_volume                    2
_journal_year                      1990
_journal_page_first                7373
_journal_page_last                 7386
_cell_length_a                     5.466(1)
_cell_length_b                     5.466(1)
_cell_length_c                     13.982(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       361.8
_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
  Co2+   2.000
  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
  Co1   Co2+   3 a 0. 0. 0. 1.  0 d
  Zr1   Zr4+   3 b 0. 0. 0.5 1.  0 d
  F1    F1-   18 f 0.084(1) 0.333(1) 0.084(1) 1.  0 d
_refine_ls_R_factor_all            0.032
_cod_database_code 1008794