#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000184.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_1000184
_chemical_name_systematic
;
Lithium manganese iron(III) fluoride - $-alpha
;
_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                     8.684(2)
_cell_length_b                     8.684(2)
_cell_length_c                     4.657(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       304.1
_cell_formula_units_Z              3
_exptl_crystal_density_meas        3.7(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
  Li1+   1.000
  Mn2+   2.000
  Fe3+   3.000
  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
  Li1   Li1+   1 a 0. 0. 0. 1.  0 d
  Li2   Li1+   2 d 0.3333 0.6667 0.5055(8) 1.  0 d
  Mn1   Mn2+   3 e 0.3545 0. 0. 1.  0 d
  Fe1   Fe3+   3 f 0.6875 0. 0.5 1.  0 d
  F1    F1-    6 g 0.5311(1) 0.4235(1) 0.2709(1) 1.  0 d
  F2    F1-    6 g 0.2214(1) 0.4374(1) 0.2769(1) 1.  0 d
  F3    F1-    6 g 0.2215(1) 0.1130(1) 0.2435(1) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Mn1   0.0074(1) 0.0041(1) 0.0002 0.0083(1) 0.0004(1) 0.0068(1)
  Fe1   0.0061(1) 0.0028 0.0001 0.0056(1) 0.0002(1) 0.0067(1)
  F1    0.0093(3) 0.0050(3) 0.0035(2) 0.0115(3) 0.0041(2) 0.0110(2)
  F2    0.0115(3) 0.0060(3) -0.0039(2) 0.0098(3) -0.0005(2) 0.0112(2)
  F3    0.0111(3) 0.0055(3) -0.0013(2) 0.0100(3) -0.0041(2) 0.0106(2)
_refine_ls_R_factor_all            0.027