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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/1/00/01/1000186.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_1000186
_chemical_name_systematic
;
Lithium manganese iron(III) fluoride - $-beta
;
_chemical_formula_structural       'Li Mn Fe F6'
_chemical_formula_sum              'F6 Fe Li Mn'
_publ_section_title
;
The Dimorphism of Li Mn Fe F~6~: A New Kind of Cationic Order in the
Structural Type Na~2~ Si F~6~
;
loop_
_publ_author_name
  'Courbion, G'
  'Jacoboni, C'
  'de Pape, R'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    45
_journal_year                      1982
_journal_page_first                127
_journal_page_last                 134
_cell_length_a                     8.723(2)
_cell_length_b                     8.723(2)
_cell_length_c                     4.745(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       312.7
_cell_formula_units_Z              3
_exptl_crystal_density_meas        3.59(5)
_symmetry_space_group_name_H-M     'P 3 2 1'
_symmetry_Int_Tables_number        150
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'y,x,-z'
  '-x,y-x,-z'
  'x-y,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe3+   3.000
  Mn2+   2.000
  Li1+   1.000
  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
  Fe1   Fe3+   1 a 0. 0. 0. 1.  0 d
  Fe2   Fe3+   2 d 0.3333 0.6667 0.506(4) 1.  0 d
  Mn1   Mn2+   3 e 0.352(4) 0. 0. 1.  0 d
  Li1   Li1+   3 f 0.714(4) 0. 0.5 1.  0 d
  F1    F1-    6 g 0.541(1) 0.420(2) 0.268(4) 1.  0 d
  F2    F1-    6 g 0.226(4) 0.462(6) 0.270(5) 1.  0 d
  F3    F1-    6 g 0.221(4) 0.098(6) 0.226(5) 1.  0 d
_refine_ls_R_factor_all            0.027
_cod_database_code 1000186
_journal_paper_doi 10.1016/0022-4596(82)90299-7