#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/67/2006775.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006775
loop_
_publ_author_name
'Weil, Kenneth S.'
'Kumta, Prashant N.'
_publ_section_title
;
 Fe₃W₃N: a Rietveld Refinement Using X-ray Powder Diffraction
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1745
_journal_page_last               1748
_journal_paper_doi               10.1107/S0108270197008305
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'Fe3 W3 N'
_chemical_formula_sum            'Fe3 N W3'
_chemical_formula_weight         733.11
_chemical_name_systematic        '    iron tungsten nitride'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   11.1104(2)
_cell_length_b                   11.1104(2)
_cell_length_c                   11.1104(2)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    293
_cell_measurement_theta_max      120
_cell_measurement_theta_min      10
_cell_volume                     1371.48(4)
_computing_cell_refinement       'RIETAN 94 (Izumi, 1993; Kim & Izumi, 1994)'
_computing_data_collection       'KaleidaGraph (Abelbeck Software, 1994)'
_computing_data_reduction        'KaleidaGraph (Abelbeck Software, 1994)'
_computing_molecular_graphics    'Ca.R.Ine (Boudias & Monceau, 1989)'
_computing_structure_refinement  'RIETAN 94 (Izumi, 1993; Kim & Izumi, 1994)'
_computing_structure_solution    'RIETAN 94 (Izumi, 1993; Kim & Izumi, 1994)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device
;Rigaku θ-θ diffractometer equipped with a Cu tube source, a
diffracted-beam equatorially mounted (0002)-oriented graphite
monochromator and an NaI scintillation detector
;
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  'equatorial mounted graphite (0002)'
_diffrn_radiation_source         'copper x-ray tube'
_diffrn_reflns_number            48
_exptl_absorpt_coefficient_mu    281.15
_exptl_crystal_density_diffrn    14.201
_exptl_crystal_density_meas      14.033
_exptl_crystal_density_method    'helium pycnometry'
_refine_diff_density_max         0.770
_refine_diff_density_min         -1.008
_refine_ls_goodness_of_fit_all   1.3907
_refine_ls_number_constraints    4
_refine_ls_number_parameters     23
_refine_ls_number_reflns         48
_refine_ls_restrained_S_all      1.3907
_refine_ls_shift/esd_max         0.001
_reflns_number_observed          48
_reflns_number_total             48
_cod_data_source_file            br1183.cif
_cod_data_source_block           I
_cod_original_cell_volume        1371.48(6)
_cod_original_sg_symbol_Hall     'F 4d 2 3 -1d'
_cod_original_sg_symbol_H-M      'F d -3 m '
_cod_original_formula_sum        'Fe3 W3 N'
_cod_database_code               2006775
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
+z,+x,+y
+y,+z,+x
+x+1/4,+y+1/4,-z
-z,+x+1/4,+y+1/4
+y+1/4,-z,+x+1/4
-z+1/4,+x+1/2,-y+3/4
-y+3/4,-z+1/4,+x+1/2
+y+1/2,-z+1/4,-x+3/4
-x+3/4,+y+1/2,-z+1/4
-z+1/4,-x+3/4,+y+1/2
+x+1/2,-y+3/4,-z+1/4
+y,+x,+z
+z,+y,+x
+x,+z,+y
+y+1/4,+x+1/4,-z
-z,+y+1/4,+x+1/4
+x+1/4,-z,+y+1/4
-z+1/4,+y+1/2,-x+3/4
-x+3/4,-z+1/4,+y+1/2
+x+1/2,-z+1/4,-y+3/4
-y+3/4,+x+1/2,-z+1/4
-z+1/4,-y+3/4,+x+1/2
+y+1/2,-x+3/4,-z+1/4
-x,-y,-z
-z,-x,-y
-y,-z,-x
-x+3/4,-y+3/4,+z
+z,-x+3/4,-y+3/4
-y+3/4,+z,-x+3/4
+z+3/4,-x+1/2,+y+1/4
+y+1/4,+z+3/4,-x+1/2
-y+1/2,+z+3/4,+x+1/4
+x+1/4,-y+1/2,+z+3/4
+z+3/4,+x+1/4,-y+1/2
-x+1/2,+y+1/4,+z+3/4
-y,-x,-z
-z,-y,-x
-x,-z,-y
-y+3/4,-x+3/4,+z
+z,-y+3/4,-x+3/4
-x+3/4,+z,-y+3/4
+z+3/4,-y+1/2,+x+1/4
+x+1/4,+z+3/4,-y+1/2
-x+1/2,+z+3/4,+y+1/4
+y+1/4,-x+1/2,+z+3/4
+z+3/4,+y+1/4,-x+1/2
-y+1/2,+x+1/4,+z+3/4
+x,+y+1/2,+z+1/2
+z,+x+1/2,+y+1/2
+y,+z+1/2,+x+1/2
+x+1/4,+y+3/4,-z+1/2
-z,+x+3/4,+y+3/4
+y+1/4,-z+1/2,+x+3/4
-z+1/4,+x,-y+1/4
-y+3/4,-z+3/4,+x
+y+1/2,-z+3/4,-x+1/4
-x+3/4,+y,-z+3/4
-z+1/4,-x+1/4,+y
+x+1/2,-y+1/4,-z+3/4
+y,+x+1/2,+z+1/2
+z,+y+1/2,+x+1/2
+x,+z+1/2,+y+1/2
+y+1/4,+x+3/4,-z+1/2
-z,+y+3/4,+x+3/4
+x+1/4,-z+1/2,+y+3/4
-z+1/4,+y,-x+1/4
-x+3/4,-z+3/4,+y
+x+1/2,-z+3/4,-y+1/4
-y+3/4,+x,-z+3/4
-z+1/4,-y+1/4,+x
+y+1/2,-x+1/4,-z+3/4
-x,-y+1/2,-z+1/2
-z,-x+1/2,-y+1/2
-y,-z+1/2,-x+1/2
-x+3/4,-y+1/4,+z+1/2
+z,-x+1/4,-y+1/4
-y+3/4,+z+1/2,-x+1/4
+z+3/4,-x,+y+3/4
+y+1/4,+z+1/4,-x
-y+1/2,+z+1/4,+x+3/4
+x+1/4,-y,+z+1/4
+z+3/4,+x+3/4,-y
-x+1/2,+y+3/4,+z+1/4
-y,-x+1/2,-z+1/2
-z,-y+1/2,-x+1/2
-x,-z+1/2,-y+1/2
-y+3/4,-x+1/4,+z+1/2
+z,-y+1/4,-x+1/4
-x+3/4,+z+1/2,-y+1/4
+z+3/4,-y,+x+3/4
+x+1/4,+z+1/4,-y
-x+1/2,+z+1/4,+y+3/4
+y+1/4,-x,+z+1/4
+z+3/4,+y+3/4,-x
-y+1/2,+x+3/4,+z+1/4
+x+1/2,+y,+z+1/2
+z+1/2,+x,+y+1/2
+y+1/2,+z,+x+1/2
+x+3/4,+y+1/4,-z+1/2
-z+1/2,+x+1/4,+y+3/4
+y+3/4,-z,+x+3/4
-z+3/4,+x+1/2,-y+1/4
-y+1/4,-z+1/4,+x
+y,-z+1/4,-x+1/4
-x+1/4,+y+1/2,-z+3/4
-z+3/4,-x+3/4,+y
+x,-y+3/4,-z+3/4
+y+1/2,+x,+z+1/2
+z+1/2,+y,+x+1/2
+x+1/2,+z,+y+1/2
+y+3/4,+x+1/4,-z+1/2
-z+1/2,+y+1/4,+x+3/4
+x+3/4,-z,+y+3/4
-z+3/4,+y+1/2,-x+1/4
-x+1/4,-z+1/4,+y
+x,-z+1/4,-y+1/4
-y+1/4,+x+1/2,-z+3/4
-z+3/4,-y+3/4,+x
+y,-x+3/4,-z+3/4
-x+1/2,-y,-z+1/2
-z+1/2,-x,-y+1/2
-y+1/2,-z,-x+1/2
-x+1/4,-y+3/4,+z+1/2
+z+1/2,-x+3/4,-y+1/4
-y+1/4,+z,-x+1/4
+z+1/4,-x+1/2,+y+3/4
+y+3/4,+z+3/4,-x
-y,+z+3/4,+x+3/4
+x+3/4,-y+1/2,+z+1/4
+z+1/4,+x+1/4,-y
-x,+y+1/4,+z+1/4
-y+1/2,-x,-z+1/2
-z+1/2,-y,-x+1/2
-x+1/2,-z,-y+1/2
-y+1/4,-x+3/4,+z+1/2
+z+1/2,-y+3/4,-x+1/4
-x+1/4,+z,-y+1/4
+z+1/4,-y+1/2,+x+3/4
+x+3/4,+z+3/4,-y
-x,+z+3/4,+y+3/4
+y+3/4,-x+1/2,+z+1/4
+z+1/4,+y+1/4,-x
-y,+x+1/4,+z+1/4
+x+1/2,+y+1/2,+z
+z+1/2,+x+1/2,+y
+y+1/2,+z+1/2,+x
+x+3/4,+y+3/4,-z
-z+1/2,+x+3/4,+y+1/4
+y+3/4,-z+1/2,+x+1/4
-z+3/4,+x,-y+3/4
-y+1/4,-z+3/4,+x+1/2
+y,-z+3/4,-x+3/4
-x+1/4,+y,-z+1/4
-z+3/4,-x+1/4,+y+1/2
+x,-y+1/4,-z+1/4
+y+1/2,+x+1/2,+z
+z+1/2,+y+1/2,+x
+x+1/2,+z+1/2,+y
+y+3/4,+x+3/4,-z
-z+1/2,+y+3/4,+x+1/4
+x+3/4,-z+1/2,+y+1/4
-z+3/4,+y,-x+3/4
-x+1/4,-z+3/4,+y+1/2
+x,-z+3/4,-y+3/4
-y+1/4,+x,-z+1/4
-z+3/4,-y+1/4,+x+1/2
+y,-x+1/4,-z+1/4
-x+1/2,-y+1/2,-z
-z+1/2,-x+1/2,-y
-y+1/2,-z+1/2,-x
-x+1/4,-y+1/4,+z
+z+1/2,-x+1/4,-y+3/4
-y+1/4,+z+1/2,-x+3/4
+z+1/4,-x,+y+1/4
+y+3/4,+z+1/4,-x+1/2
-y,+z+1/4,+x+1/4
+x+3/4,-y,+z+3/4
+z+1/4,+x+3/4,-y+1/2
-x,+y+3/4,+z+3/4
-y+1/2,-x+1/2,-z
-z+1/2,-y+1/2,-x
-x+1/2,-z+1/2,-y
-y+1/4,-x+1/4,+z
+z+1/2,-y+1/4,-x+3/4
-x+1/4,+z+1/2,-y+3/4
+z+1/4,-y,+x+1/4
+x+3/4,+z+1/4,-y+1/2
-x,+z+1/4,+y+1/4
+y+3/4,-x,+z+3/4
+z+1/4,+y+3/4,-x+1/2
-y,+x+3/4,+z+3/4
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
W .1966(9) 0 0 .51(2) Biso 1.0
Fe1 .4185(5) .4185(5) .4185(5) 1.58(6) Biso 1.0
Fe2 .625 .625 .625 .06(2) Biso 1.0
N .125 .125 .125 .01(9) Biso 1.0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
Fe iron 'International Tables C (1992), pgs. 477-486'
W tungsten 'International Tables Vol. C (1992), pgs. 477-486'
N nitrogen 'International Tables Vol. C (1992), pgs. 477-486'
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
Cu K\a~1~
1.540562 Cu
K\a~2~ 1.544390
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
W N W 86.3(4) yes
W N W 93.6(6) yes
W N W 180.0000 yes
N W N 135.7(9) yes
W Fe2 W 62.6(7) yes
W Fe1 W 70.8(3) yes
W Fe1 W 61.8(2) yes
Fe2 Fe1 Fe2 69.6(7) yes
Fe1 Fe2 Fe1 64.5(5) yes
Fe1 Fe1 Fe1 60.0000 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 Fe1 2.559(7) yes
Fe1 W 2.777(4) yes
Fe1 W 2.666(7) yes
Fe1 N 3.332(5) yes
Fe2 Fe2 3.9280(10) yes
Fe2 Fe1 2.393(7) yes
Fe2 W 2.789(7) yes
N Fe2 3.928(2) yes
N N 3.928(2) yes
N W 2.119(5) yes
W W 2.901(2) yes
W W 3.090(5) yes
