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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/1/00/00/1000097.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_1000097
loop_
_publ_author_name
'Le Bail, A.'
'Fourquet, J. L.'
'Rubin, J.'
'Palacios, E.'
'Bartolome, J.'
_publ_section_title
;
NH₄CdF₃: Structure of the low temperature phase
;
_journal_coden_ASTM              PHYBE3
_journal_issue                   3
_journal_name_full               'Physica B: Condensed Matter'
_journal_page_first              231
_journal_page_last               236
_journal_paper_doi               10.1016/0921-4526(90)90017-O
_journal_volume                  162
_journal_year                    1990
_chemical_formula_structural     '(N H4) (Cd F3)'
_chemical_formula_sum            'Cd F3 H4 N'
_chemical_name_systematic        'Ammonium trifluorocadmate - low'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_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_formula_units_Z            4
_cell_length_a                   6.1791(14)
_cell_length_b                   8.8786(6)
_cell_length_c                   6.1655(14)
_cell_volume                     338.3
_refine_ls_R_factor_all          0.029
_cod_original_formula_sum        'H4 Cd F3 N'
_cod_database_code               1000097
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_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
N1 N3- 4 c 0.5 0.25 0. 1. 4 d
Cd1 Cd2+ 4 a 0. 0. 0. 1. 0 d
F1 F1- 8 d 0.2848(7) 0.0216(16) 0.7851(44) 1. 0 d
F2 F1- 4 c -0.013(10) 0.25 0.0388(34) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Cd2+ 2.000
F1- -1.000
H1+ 1.000
