#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/57/2005762.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_2005762
loop_
_publ_author_name
'Yanson, T. I.'
'Manyako, M. B.'
'Bodak, O. I.'
'German, N. V.'
'Zarechnyuk, O. S.'
'Cerný, R.'
'Pacheco, J. V.'
'Yvon, K.'
_publ_section_title
;
 Triclinic Fe₃Al₂Si₃ and Orthorhombic Fe₃Al₂Si₄ with New
 Structure Types
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2964
_journal_page_last               2967
_journal_paper_doi               10.1107/S0108270196008694
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Fe3 Al2 Si4'
_chemical_formula_structural     'Fe3 Si4 Al2'
_chemical_formula_sum            'Al2 Fe3 Si4'
_chemical_formula_weight         333.85
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   3.6687(15)
_cell_length_b                   12.385(7)
_cell_length_c                   10.147(5)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.96
_cell_measurement_theta_min      6.14
_cell_volume                     461.0(4)
_computing_cell_refinement
'LATCON Xtal3.2 (Hall, Flack & Stewart, 1992)'
_computing_data_collection       'Philips PW1100 software '
_computing_data_reduction        'REFCAL LSABS  SORTRF Xtal3.2'
_computing_publication_material
'BONDLA CIFIO Xtal3.2, STRUCTURE TIDY (Gelato & Parthé, 1987)'
_computing_structure_refinement  'CRYLSQ Xtal3.2'
_computing_structure_solution    'GENTAN Xtal3.2'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       Philips_PW1100_4-circle_diffractometer
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         fine-focus_Philips_tube
_diffrn_radiation_type           x-ray
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .087
_diffrn_reflns_av_sigmaI/netI    .069
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1668
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         3.29
_diffrn_standards_decay_%
;
                                   4.4
                                   5.5
;
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    10.557
_exptl_absorpt_correction_T_max  .957266
_exptl_absorpt_correction_T_min  .644518
_exptl_absorpt_correction_type
'analytical integration (LSABS; Blanc, Schwarzenbach & Flack, 1991)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    4.809
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.004
_refine_diff_density_max         1.999
_refine_diff_density_min         -2.029
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       500.
_refine_ls_extinction_method     'Becker & Coppens (1975)'
_refine_ls_goodness_of_fit_all   1.638
_refine_ls_goodness_of_fit_obs   1.685
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     31
_refine_ls_number_reflns         378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .065
_refine_ls_R_factor_obs          .061
_refine_ls_shift/esd_max         .00096
_refine_ls_shift/esd_mean        .00016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .039
_refine_ls_wR_factor_obs         .039
_reflns_number_observed          378
_reflns_number_total             402
_reflns_observed_criterion       F_>_1.00_sigma(F)
_cod_data_source_file            du1157.cif
_cod_data_source_block           Fe~3~Al~2~Si~4~
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        461.1(4)
_cod_database_code               2005762
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,1/2+z
+x,-y,-z
-x,+y,1/2-z
-x,-y,-z
+x,+y,1/2-z
-x,+y,+z
+x,-y,1/2+z
1/2+x,1/2+y,+z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2+y,+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 .0029(6) .0076(5) .0016(5) .00000 .00000 -.0004(5)
Fe2 .0055(9) .0074(7) .0027(8) .00000 .00000 .00000
Al1 .0040(14) .0086(10) .0034(11) .00000 .00000 .0014(10)
Si1 .0035(12) .0075(9) .0039(10) .00000 .00000 -.0005(10)
Si2 .0036(19) .0069(14) .0117(17) .00000 .00000 .00000
Si3 .0060(17) .0108(15) .0052(17) .00000 .00000 .00000
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
Fe1 .00000 .14896(9) .12537(13) .0040(3) Uani
Fe2 .00000 .35285(15) .25 .0052(5) Uani
Al1 .00000 .05746(18) .6086(3) .0053(7) Uani
Si1 .00000 .31907(16) .0150(3) .0050(6) Uani
Si2 .00000 .5448(2) .25 .0074(9) Uani
Si3 .00000 .7396(3) .25 .0073(9) Uani
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al .056 .052 'IntTabIV Tables 2.2B and 2.3.1'
Fe Fe .301 .845 'IntTabIV Tables 2.2B and 2.3.1'
Si Si .072 .071 'IntTabIV Tables 2.2B and 2.3.1'
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 Si1 2_565 12 2.356(2) no
Fe1 Si1 2_565 12_455 2.356(2) no
Fe1 Si1 2_565 2_565 2.386(3) no
Fe1 Si3 2_565 10_565 2.4949(19) no
Fe1 Si3 2_565 10_465 2.4949(19) no
Fe1 Fe1 2_565 3_566 2.529(3) yes
Fe1 Al1 2_565 1_565 2.562(3) yes
Fe1 Si2 2_565 10_565 2.575(2) no
Fe1 Si2 2_565 10_465 2.575(2) no
Fe1 Al1 2_565 3_566 2.631(4) no
Fe1 Fe2 2_565 2_565 2.824(3) no
Fe1 Fe1 2_565 2_665 3.6687(16) no
Fe1 Fe1 2_565 2_465 3.6687(16) no
Fe1 Al1 2_565 4_566 3.718(4) no
Fe1 Fe1 2_565 12 4.013(2) no
Fe1 Fe1 2_565 12_455 4.013(2) no
Fe1 Si3 2_565 . 4.051(3) no
Fe1 Al1 2_565 9_455 4.076(3) no
Fe1 Al1 2_565 9 4.076(3) no
Fe2 Si3 2_565 10_565 2.309(3) yes
Fe2 Si3 2_565 10_465 2.309(3) yes
Fe2 Si2 2_565 2_565 2.377(4) no
Fe2 Si1 2_565 3_566 2.421(3) no
Fe2 Si1 2_565 2_565 2.421(3) no
Fe2 Al1 2_565 12_556 2.580(3) no
Fe2 Al1 2_565 12_456 2.580(3) no
Fe2 Al1 2_565 9_455 2.580(3) no
Fe2 Al1 2_565 9 2.580(3) no
Fe2 Fe2 2_565 2_665 3.6687(16) no
Fe2 Fe2 2_565 2_465 3.6687(16) no
Fe2 Si1 2_565 9_556 3.890(3) no
Fe2 Si1 2_565 9_456 3.890(3) no
Fe2 Si1 2_565 12 3.890(3) no
Fe2 Si1 2_565 12_455 3.890(3) no
Al1 Si1 9 2_665 2.570(3) yes
Al1 Si1 9 2_565 2.570(3) yes
Al1 Al1 9 11_556 2.624(4) yes
Al1 Si2 9 2_665 2.650(3) no
Al1 Si2 9 2_565 2.650(3) no
Al1 Al1 9 12_556 2.869(5) no
Al1 Si3 9 10_565 2.894(4) no
Al1 Si1 9 12 3.474(4) no
Al1 Al1 9 9_655 3.6687(16) no
Al1 Al1 9 9_455 3.6687(16) no
Al1 Si1 9 4_655 3.695(3) no
Al1 Si1 9 4 3.695(3) no
Al1 Si2 9 1_655 4.078(4) no
Al1 Si2 9 . 4.078(4) no
Si1 Si1 2_565 12 2.527(3) no
Si1 Si1 2_565 12_455 2.527(3) no
Si1 Si3 2_565 . 2.785(4) no
Si1 Si3 2_565 10_565 3.165(3) no
Si1 Si3 2_565 10_465 3.165(3) no
Si1 Si2 2_565 . 3.174(4) no
Si1 Si1 2_565 2_665 3.6687(16) no
Si1 Si1 2_565 2_465 3.6687(16) no
Si1 Si2 2_565 2_565 3.674(4) no
Si2 Si3 10_465 10_465 2.413(5) yes
Si2 Si2 10_465 10_565 3.6687(16) no
Si2 Si2 10_465 10_365 3.6687(16) no
Si3 Si3 . 1_655 3.6687(16) no
Si3 Si3 . 1_455 3.6687(16) no
