#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/88/1008874.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_1008874
_chemical_name_systematic          'Iron palladium phosphide (1/1/1)'
_chemical_formula_structural       'Fe Pd P'
_chemical_formula_analytical       'Fe.966 Pd1.034 P'
_chemical_formula_sum              'Fe P Pd'
_publ_section_title
;
Structural characterization of Fe Pd P: stabilization of a new polytype
of the MM'X series
;
loop_
_publ_author_name
  'Artigas, M'
  'Bacmann, M'
  'Fruchart, D'
  'Wolfers, P'
  'Fruchart, R'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_coden_ASTM                JALCEU
_journal_volume                    176
_journal_year                      1991
_journal_page_first                105
_journal_page_last                 114
_cell_length_a                     12.055(2)
_cell_length_b                     12.055(2)
_cell_length_c                     3.636(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       457.6
_cell_formula_units_Z              12
_symmetry_space_group_name_H-M     'P -6 2 m'
_symmetry_Int_Tables_number        189
_symmetry_cell_setting             hexagonal
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_type_symbol
_atom_type_oxidation_number
  Pd0    0.000
  Fe0    0.000
  P0     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
  Pd1   Pd0    3 f 0.32938(4) 0. 0. 1.  0 d
  Pd2   Pd0    3 f 0.80279(4) 0. 0. 0.759  0 d
  Fe1   Fe0    3 f 0.80279(4) 0. 0. 0.241(8)  0 d
  Pd3   Pd0    6 k 0.16319(3) 0.53883(3) 0.5 0.863  0 d
  Fe2   Fe0    6 k 0.16319(3) 0.53883(3) 0.5 0.137(3)  0 d
  Pd4   Pd0    3 g 0.14150(4) 0. 0.5 0.652  0 d
  Fe3   Fe0    3 g 0.14150(4) 0. 0.5 0.348(7)  0 d
  Fe4   Fe0    3 g 0.63382(7) 0. 0.5 1.  0 d
  Fe5   Fe0    6 j 0.18189(5) 0.72196(6) 0. 1.  0 d
  P1    P0     1 a 0. 0. 0. 1.  0 d
  P2    P0     3 f 0.5256(1) 0. 0. 1.  0 d
  P3    P0     6 k 0.34479(9) 0.1721(1) 0.5 1.  0 d
  P4    P0     2 c 0.3333 0.6667 0. 1.  0 d
_refine_ls_R_factor_all            0.04
_cod_database_code 1008874