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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/08/1530896.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_1530896
loop_
_publ_author_name
'Tornero, J.D.'
'Cano, F.H.'
'Fayos, J.'
'Martinez-Ripoll, M.'
_publ_section_title
;
 X-ray single crystal analysis of the phase transitions in N H4 Mn Cl3.
 Some Moessbauer-X-Ray spectra relations
;
_journal_name_full               Ferroelectrics
_journal_page_first              123
_journal_page_last               130
_journal_volume                  19
_journal_year                    1978
_chemical_formula_sum            'Cl3 H4 Mn N'
_chemical_name_systematic        '(N H4) (Mn Cl3)'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.05
_cell_length_b                   10.21
_cell_length_c                   9.98
_cell_volume                     1024.053
_citation_journal_id_ASTM        FEROA8
_cod_data_source_file            Tornero_FEROA8_1978_243.cif
_cod_data_source_block           H4Cl3Mn1N1
_cod_original_formula_sum        'H4 Cl3 Mn1 N1'
_cod_database_code               1530896
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
x,-y,-z
-x,y,-z+1/2
-x,-y,-z
x,y,-z-1/2
-x,y,z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,y+1/2,-z-1/2
-x+1/2,y+1/2,z
x+1/2,-y+1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cl1 Cl-1 0.2361 0.254 0.25 1 0.0
N2 N-3 0 0.513 0.25 1 0.0
Cl3 Cl-1 0 0.2114 -0.0125 1 0.0
Mn1 Mn+2 0.25 0.25 0 1 0.0
Cl2 Cl-1 0.2884 0 0 1 0.0
N1 N-3 0 0.015 0.25 1 0.0
