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#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/52/9015221.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9015221
loop_
_publ_author_name
'Rubin, J.'
'Palacios, E.'
'Bartolome, J.'
'Rodriguez-Carvajal J'
_publ_section_title
;
 A single-crystal neutron diffraction study of N H4 Mn F3
 _cod_database_code 1006082
;
_journal_name_full               'Journal of Physics: Condensed Matter'
_journal_page_first              563
_journal_page_last               575
_journal_paper_doi               10.1088/0953-8984/7/3/011
_journal_volume                  7
_journal_year                    1995
_chemical_formula_sum            'F3 H3.96 Mn N'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.952
_cell_length_b                   8.543
_cell_length_c                   5.949
_cell_volume                     302.494
_database_code_amcsd             0013270
_exptl_crystal_density_diffrn    2.853
_cod_duplicate_entry             1006082
_cod_original_formula_sum        'Mn N F3 H3.96'
_cod_database_code               9015221
_amcsd_formula_title             'F3 H4 Mn N'
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-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,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn1 0.00000 0.00000 0.00000 1.00000
N1 0.50000 0.25000 0.00000 1.00000
F1 0.27200 0.00840 0.76750 1.00000
F2 -0.01140 0.25000 0.00960 1.00000
H1 -0.04420 0.25000 0.33480 1.04000
H2 0.16560 0.25000 0.52840 1.03700
H3 -0.06510 0.35550 0.57700 0.98000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013270
