#------------------------------------------------------------------------------
#$Date: 2017-09-02 00:03:49 +0200 (Sat, 02 Sep 2017) $
#$Revision: 200089 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/00/85/1008516.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_1008516
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     '(Co0.94 Fe0.05)2 As'
_chemical_formula_sum            'As Co1.88 Fe0.1'
_chemical_name_systematic        'Cobalt iron arsenide (1.9/0.1/1) - \b'
_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            3
_cell_length_a                   6.0300(3)
_cell_length_b                   6.0300(3)
_cell_length_c                   3.5325(2)
_cell_volume                     111.2
_refine_ls_R_factor_all          0.038
_cod_original_formula_sum        'As Co1.88 Fe.1'
_cod_database_code               1008516
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 g 0.2573(5) 0. 0.5 0.94 0 d
Fe1 Fe0 3 g 0.2573(5) 0. 0.5 0.05 0 d
Co2 Co0 3 f 0.5956(5) 0. 0. 0.94 0 d
Fe2 Fe0 3 f 0.5956(5) 0. 0. 0.05 0 d
As1 As0 1 a 0. 0. 0. 1. 0 d
As2 As0 2 d 0.3333 0.6667 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co0 0.000
Fe0 0.000
As0 0.000
