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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/1/00/03/1000348.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_1000348
_chemical_name_systematic          'Manganese aluminium fluoride'
_chemical_formula_structural       'Mn Al F5'
_chemical_formula_sum              'Al F5 Mn'
_publ_section_title
;
A new refinement of the crystal structure of MnAlF~5~: new structural
correlations with MnCrF~5~ and Cr~2~F~5~ using orthogonal subcell
twinning
;
loop_
_publ_author_name
  'Ferey, G'
  'Leblanc, M'
  'Mercier, A - M'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    102
_journal_year                      1993
_journal_page_first                9
_journal_page_last                 19
_cell_length_a                     3.5837(4)
_cell_length_b                     9.854(1)
_cell_length_c                     9.537(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       336.8
_cell_formula_units_Z              4
_exptl_crystal_density_meas        3.52
_symmetry_space_group_name_H-M     'C m c m'
_symmetry_Int_Tables_number        63
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,y,1/2-z'
  'x,-y,1/2+z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,-y,1/2+z'
  '-x,y,1/2-z'
  '1/2+x,1/2+y,z'
  '1/2+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,1/2-y,-z'
  '1/2-x,1/2+y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mn2+   2.000
  Al3+   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
  Mn1   Mn2+   4 b 0.5 0. 0. 1.  0 d
  Al1   Al3+   4 c 0. 0.2059(1) 0.25 1.  0 d
  F1    F1-    8 f 0. 0.3296(1) 0.1176(1) 1.  0 d
  F2    F1-    8 f 0. 0.0731(1) 0.1156(1) 1.  0 d
  F3    F1-    4 c 0. 0.6923(1) 0.25 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   0.0072(1) 0. 0. 0.0084(1) 0.0041(1) 0.0106(1)
  Al1   0.0040(2) 0. 0. 0.0049(2) 0. 0.0060(2)
  F1    0.0254(6) 0. 0. 0.0134(5) 0.0107(4) 0.0191(5)
  F2    0.0144(4) 0. 0. 0.0121(4) -0.0049(3) 0.0094(3)
  F3    0.0039(5) 0. 0. 0.0230(8) 0. 0.0315(8)
_refine_ls_R_factor_all            0.023
_cod_database_code 1000348
_journal_paper_doi 10.1006/jssc.1993.1003