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#$Date: 2017-09-01 23:03:49 +0100 (Fri, 01 Sep 2017) $
#$Revision: 200089 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008517.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_1008517
loop_
_publ_author_name
'Artigas, M.'
'Bacmann, M.'
'Fruchart, D.'
'Fruchart, R.'
'Soubeyroux, J.-L.'
'Wolfers, P.'
_publ_section_title
;
 Analyse comparative des modifications structurales \a et \b de Co~2~As
;
_journal_coden_ASTM              CRAMED
_journal_name_full
;
 Comptes Rendus de l'Academie des Sciences, Serie II: Mecanique, Physique,
 Chimie, Sciences de la Terre et de l'Univers
;
_journal_page_first              635
_journal_page_last               640
_journal_volume                  313
_journal_year                    1991
_chemical_formula_structural     'Co2 As'
_chemical_formula_sum            'As Co2'
_chemical_name_systematic        'Cobalt arsenide (2/1) - \a'
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      189
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   11.9867(5)
_cell_length_b                   11.9867(5)
_cell_length_c                   3.5875(2)
_cell_volume                     446.4
_refine_ls_R_factor_all          0.025
_cod_database_code               1008517
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,-z
-y,x-y,-z
y-x,-x,-z
y,x,z
x-y,-y,z
-x,y-x,z
y,x,-z
x-y,-y,-z
-x,y-x,-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
Co1 Co0 3 f 0.299(1) 0. 0. 1. 0 d
Co2 Co0 3 f 0.803(1) 0. 0. 1. 0 d
Co3 Co0 6 k 0.1703(8) 0.5395(7) 0.5 1. 0 d
Co4 Co0 3 g 0.124(1) 0. 0.5 1. 0 d
Co5 Co0 3 g 0.631(1) 0. 0.5 1. 0 d
Co6 Co0 6 j 0.1744(7) 0.7099(8) 0. 1. 0 d
As1 As0 1 a 0. 0. 0. 1. 0 d
As2 As0 3 f 0.5029(9) 0. 0. 1. 0 d
As3 As0 6 k 0.3372(6) 0.1602(8) 0.5 1. 0 d
As4 As0 2 c 0.3333 0.6667 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co0 0.000
As0 0.000