#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/42/2004239.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_2004239
loop_
_publ_author_name
'Gueneau, C.'
'Servant, C.'
'd'Yvoire, F.'
'Rodier, N.'
_publ_section_title
;
 Fe₂Al₃Si₃
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2461
_journal_page_last               2464
_journal_paper_doi               10.1107/S0108270195007864
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'Al3 Fe2 Si3'
_chemical_formula_weight         276.9
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 93.80(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.179(2)
_cell_length_b                   8.354(2)
_cell_length_c                   14.455(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      24.10
_cell_measurement_theta_min      8.28
_cell_volume                     865.0(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4864
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        '-4.7% (decay correction)'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.91
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'grey with metallic shine'
_exptl_crystal_density_diffrn    4.25
_exptl_crystal_description       'roughly prismatic, elongated along [101]'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.5(2)
_refine_diff_density_min         -0.6(2)
_refine_ls_extinction_coef       2.40E-7(8)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   0.64
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1289
_refine_ls_R_factor_obs          0.0170
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/σ²(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0218
_reflns_number_observed          1289
_reflns_number_total             2517
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            du1127.cif
_cod_data_source_block           du1127a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w=1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        865.1(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'Fe2 Al3 Si3'
_cod_database_code               2004239
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Fe(1) 0.55644(6) 0.11825(7) 0.72857(3) 0.474(6)
Fe(2) 0.55532(6) 0.63784(6) 0.73027(3) 0.357(7)
Fe(3) 0.75645(6) 0.12979(7) 0.46474(3) 0.461(7)
Fe(4) 0.76506(6) 0.62166(7) 0.46897(3) 0.457(6)
Si(1) 0.9089(1) 0.1252(2) 0.17331(6) 0.62(1)
Si(2) 0.9694(1) 0.6229(1) 0.15226(6) 0.54(1)
Si(3) 0.7919(1) 0.1445(1) 0.62357(6) 0.66(1)
Si(4) 0.7943(1) 0.6138(2) 0.62604(6) 0.88(1)
Si(5) 0.3994(1) 0.1281(1) 0.01080(6) 0.57(1)
Si(6) 0.3967(1) 0.6210(2) 0.03280(6) 0.81(1)
Al(1) 0.1762(2) 0.0470(1) 0.66762(7) 0.98(2)
Al(2) 0.1882(2) 0.7039(1) 0.67718(7) 0.86(2)
Al(3) 0.4502(1) 0.1402(1) 0.55058(6) 0.47(2)
Al(4) 0.4548(1) 0.6175(2) 0.55607(6) 0.74(1)
Al(5) 0.5521(1) 0.1240(2) 0.17459(6) 0.59(1)
Al(6) 0.2959(1) 0.6231(2) 0.22522(7) 1.08(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Al(6) Si(3) Al(6) 3_666 2 97.75(4) yes
Al(6) Si(4) Al(6) 3_666 2_565 98.81(4) yes
Si(3) Al(6) Si(4) 3_666 3_666 80.87(4) yes
Si(3) Al(6) Si(4) 3_666 2_464 82.14(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe(1) Fe(2) 4_646 2.8161(6) yes
Fe(1) Si(1) 2_455 2.4980(10) yes
Fe(1) Si(2) 2_455 2.3610(10) yes
Fe(1) Si(3) . 2.3560(10) yes
Fe(1) Si(4) 4_646 2.2950(9) yes
Fe(1) Al(1) . 2.8750(10) yes
Fe(1) Al(2) 4_546 2.4030(10) yes
Fe(1) Al(3) . 2.6410(10) yes
Fe(1) Al(5) 3_656 2.6090(10) yes
Fe(1) Al(6) 3_666 2.4790(10) yes
Fe(1) Al(6) 2 2.6520(10) yes
Fe(2) Fe(1) 4_656 2.8161(6) yes
Fe(2) Si(1) 2_455 2.5490(10) yes
Fe(2) Si(2) 2_465 2.3570(10) yes
Fe(2) Si(3) 4_656 2.3160(10) yes
Fe(2) Si(4) . 2.3660(10) yes
Fe(2) Al(1) 4_556 2.4170(10) yes
Fe(2) Al(2) . 2.7520(10) yes
Fe(2) Al(4) . 2.5790(10) yes
Fe(2) Al(5) 3_666 2.5670(10) yes
Fe(2) Al(6) 3_666 2.4930(10) yes
Fe(2) Al(6) 2_565 2.6450(10) yes
Fe(3) Si(2) 4_645 2.2649(9) yes
Fe(3) Si(3) . 2.2960(10) yes
Fe(3) Si(5) 2 2.3440(10) yes
Fe(3) Si(6) 2 2.4980(10) yes
Fe(3) Si(6) 4_645 2.4890(10) yes
Fe(3) Al(1) 3_656 2.4900(10) yes
Fe(3) Al(2) 3_666 2.5310(10) yes
Fe(3) Al(3) . 2.5970(10) yes
Fe(3) Al(3) 3_656 2.7010(10) yes
Fe(3) Al(4) 3_666 2.6060(10) yes
Fe(4) Si(1) 4_655 2.3346(9) yes
Fe(4) Si(4) . 2.2672(9) yes
Fe(4) Si(5) 2 2.3610(10) yes
Fe(4) Si(5) 4_655 2.4082(9) yes
Fe(4) Si(6) 2_565 2.5000(10) yes
Fe(4) Al(3) 3_666 2.5230(10) yes
Fe(4) Al(4) . 2.6310(10) yes
Fe(4) Al(4) 3_666 2.5570(10) yes
Fe(4) Al(5) 4_655 2.5280(10) yes
Si(3) Al(6) 3_666 3.021(2) yes
Si(3) Al(6) 2 2.674(2) yes
Si(4) Al(6) 3_666 3.024(2) yes
Si(4) Al(6) 2_565 2.624(2) yes
