#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008797.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_1008797
_chemical_name_systematic          'Iron rhodium phosphide (0.98/1.02/1)'
_chemical_formula_structural       'Fe0.977 Rh1.023 P'
_chemical_formula_analytical       'Fe Rh P'
_chemical_formula_sum            'Fe0.977 P Rh1.023'
_[local]_cod_chemical_formula_sum_orig 'Fe.977 P Rh1.023'
_publ_section_title
;
Synthesis and stuctural characterisation of a new allotropic type of Fe
Rh P
;
loop_
_publ_author_name
  'Artigas, M'
  'Fruchart, R'
  'Bacmann, M'
  'Fruchart, D'
  'Wolfers, P'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    34
_journal_year                      1997
_journal_page_first                991
_journal_page_last                 1010
_cell_length_a                     11.882(2)
_cell_length_b                     11.882(2)
_cell_length_c                     3.599(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       440.0
_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
  Rh0    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
  Rh1   Rh0    3 f 0.3260(1) 0. 0. 1.  0 d
  Rh2   Rh0    3 f 0.7963(1) 0. 0. 0.46(2)  0 d
  Fe1   Fe0    3 f 0.7963(1) 0. 0. 0.54(2)  0 d
  Rh3   Rh0    6 k 0.1669(1) 0.5411(1) 0.5 0.59(1)  0 d
  Fe3   Fe0    6 k 0.1669(1) 0.5411(1) 0.5 0.41(1)  0 d
  Rh4   Rh0    3 g 0.1369(1) 0. 0.5 1.  0 d
  Rh5   Rh0    3 g 0.6314(1) 0. 0.5 0.09(2)  0 d
  Fe4   Fe0    3 g 0.6314(1) 0. 0.5 0.91(2)  0 d
  Rh6   Rh0    6 j 0.1792(1) 0.7194(1) 0. 0.18(1)  0 d
  Fe6   Fe0    6 j 0.1792(1) 0.7194(1) 0. 0.82(1)  0 d
  P1    P0     1 a 0. 0. 0. 1.  0 d
  P2    P0     3 f 0.5164(2) 0. 0. 1.  0 d
  P3    P0     6 k 0.3435(2) 0.1665(2) 0.5 1.  0 d
  P4    P0     2 c 0.3333 0.6667 0. 1.  0 d
_refine_ls_R_factor_all            0.058