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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001294.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_1001294
loop_
_publ_author_name
'Rebbah, A'
'Yazbeck, J'
'Lande, R'
'Deschanvres, A'
_publ_section_title
;
Etudes structurales et optiques des phases du type Cd₂ A₃ X (A =
As, P; X = Cl, Br, I) et de leur solution solide
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              525
_journal_page_last               533
_journal_paper_doi               10.1016/0025-5408(81)90118-5
_journal_volume                  16
_journal_year                    1981
_chemical_formula_structural     'CD2 AS3 BR'
_chemical_formula_sum            'As3 Br Cd2'
_chemical_name_systematic        'DICADMIUM TRIARSENIDE BROMIDE'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.3(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.286(1)
_cell_length_b                   9.408(2)
_cell_length_c                   7.987(2)
_cell_volume                     610.6
_refine_ls_R_factor_all          0.088
_cod_database_code               1001294
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-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
Cd1 Cd2+ 4 a 0. 0.153(2) 0. 1. 0 d
Cd2 Cd2+ 4 a 0.502(3) 0.142(3) 0.086(2) 1. 0 d
As1 As1- 4 a 0.121(6) 0.047(5) 0.317(6) 1. 0 d
As2 As1- 4 a -0.258(4) 0.290(4) 0.039(3) 1. 0 d
As3 As1- 4 a 0.370(6) 0.047(4) -0.243(6) 1. 0 d
Br1 Br1- 4 a 0.253(4) 0.370(2) 0.040(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
As1- -1.000
Br1- -1.000
