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#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007246.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_1007246
_chemical_name_systematic          'Iron arsenide (12/5)'
_chemical_formula_structural       'Fe12 As5'
_chemical_formula_sum              'As5 Fe12'
_publ_section_title
;
Etude de la structure et des conditions de stabilite d'un nouvel
arseniure de fer: Fe12 As5
;
_space_group_IT_number           146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_[local]_cod_cif_authors_sg_H-M  'R 3 H'
loop_
_publ_author_name
  'Maaref, S'
  'Maddar, R'
  'Chaudouet, P'
  'Fruchart, R'
  'Senateur, J P'
  'Averbuch-Pouchot, M T'
  'Bacmann, M'
  'Durif, A'
  'Wolfers, P'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    18
_journal_year                      1983
_journal_page_first                473
_journal_page_last                 480
_cell_length_a                     6.7855(5)
_cell_length_b                     6.7855(5)
_cell_length_c                     16.30099(200)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       650.0
_cell_formula_units_Z              3
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  As0    0.000
  Fe0    0.000
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
  As1   As0    3 a 0. 0. 0. 1.  0 d
  As2   As0    3 a 0. 0. 0.7082(2) 1.  0 d
  As3   As0    9 b 0.3144(2) 0.3332(3) 0.1874(2) 1.  0 d
  Fe1   Fe0    3 a 0. 0. 0.2355(3) 1.  0 d
  Fe2   Fe0    3 a 0. 0. 0.4722(3) 1.  0 d
  Fe3   Fe0    3 a 0. 0. 0.8548(5) 1.  0 d
  Fe4   Fe0    9 b 0.0570(5) 0.4174(4) 0.2724(2) 1.  0 d
  Fe5   Fe0    9 b 0.7509(4) 0.7236(5) 0.1026(2) 1.  0 d
  Fe6   Fe0    9 b 0.3334(5) 0.4305(4) 0.0204(2) 1.  0 d
_refine_ls_R_factor_all            0.039