#------------------------------------------------------------------------------
#$Date: 2014-07-11 15:35:18 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006081.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_1006081
_chemical_name_systematic          'Ammonium trifluoromanganate(II)'
_chemical_formula_structural       '(N H4) (Mn F3)'
_chemical_formula_sum            'F3 H4 Mn N'
_[local]_cod_chemical_formula_sum_orig 'H4 F3 Mn N'
_publ_section_title
;
A single-crystal neutron diffraction study of N H4 Mn F3
;
loop_
_publ_author_name
  'Rubin, J'
  'Palacios, E'
  'Bartolome, J'
  'Rodriguez-Carvajal, J'
_journal_name_full                 'Journal of Physics: Condensed Matter'
_journal_coden_ASTM                JCOMEL
_journal_volume                    7
_journal_year                      1995
_journal_page_first                563
_journal_page_last                 575
_cell_length_a                     5.952(1)
_cell_length_b                     8.543(1)
_cell_length_c                     5.949(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       302.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mn2+   2.000
  N3-   -3.050
  F1-   -1.000
  H1+    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 a 0. 0. 0. 1.  0 d
  N1    N3-    4 c 0.5 0.25 0. 1.  4 d
  F1    F1-    8 d 0.2718(16) 0.0069(18) 0.7692(22) 1.  0 d
  F2    F1-    4 c -0.0152(37) 0.25 0.0210(29) 1.  0 d
  H1    H1+    4 c -0.0365(38) 0.25 0.3405(49) 0.9625(550)  0 d
  H2    H1+    4 c -0.0075 0.25 0.6722 0.050(45)  0 d
  H3    H1+    4 c 0.1691(61) 0.25 0.5138(67) 1.012(58)  0 d
  H4    H1+    8 d -0.0878 0.3355 0.412 0.050(337)  0 d
  H5    H1+    8 d -0.0644(29) 0.3551(18) 0.5771(22) 0.9625(550)  0 d
_refine_ls_R_factor_all            0.071
_cod_database_code 1006081
_journal_paper_doi 10.1088/0953-8984/7/3/011