#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/93/2009364.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_2009364
loop_
_publ_author_name
'Larsson, A.-K.'
'Lidin, S.'
_publ_section_title
;
 The CoSn type structure of (Fe~0.6~,Cr~0.2~,Ni~0.2~)Sn
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              13
_journal_page_last               15
_journal_paper_doi               10.1107/S0108270193005438
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Cr0.2 Fe0.6 Ni0.2 Sn'
_space_group_IT_number           183
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6 -2'
_symmetry_space_group_name_H-M   'P 6 m m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   5.3311(3)
_cell_length_b                   5.3311(3)
_cell_length_c                   4.4332(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    300
_cell_measurement_theta_max      44
_cell_measurement_theta_min      5
_cell_volume                     109.114(11)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.087
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2179
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    30.8
_exptl_absorpt_correction_T_max  0.3592
_exptl_absorpt_correction_T_min  0.0489
_exptl_crystal_colour            'Grey, metallic'
_exptl_crystal_density_diffrn    7.94
_exptl_crystal_description       'Hexagonal rod'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.5
_refine_diff_density_min         -2.8
_refine_ls_extinction_coef       4024.00000
_refine_ls_extinction_method     'Becker & Coppens (1975)'
_refine_ls_goodness_of_fit_obs   1.11
_refine_ls_number_parameters     11
_refine_ls_number_reflns         214
_refine_ls_R_factor_obs          0.0243
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[σ²+(0.025Fₒ)²]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0299
_reflns_number_observed          214
_reflns_number_total             217
_reflns_observed_criterion       F~o~^2^>3\s(F~o~^2^)
_cod_data_source_file            al1040.cif
_cod_data_source_block           al1040_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^+(0.025F~o~)^2^]' 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^+(0.025F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        109.11
_cod_original_formula_sum        'Fe0.6 Cr0.2 Ni0.2 Sn'
_cod_database_code               2009364
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,z
y,y-x,z
x-y,x,z
-y,-x,z
y-x,y,z
x,x-y,z
y,x,z
x-y,-y,z
-x,y-x,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sn1 .0 .0 .0 .0099(2)
Sn2 .333 .666 .5070(8) .00830(10)
Fe .5 .0 .0051(14) .0079(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 Fe 2.6656(2) yes
Sn2 Fe 2.692(6) yes
Sn2 Fe 2.705(6) yes
Sn2 Sn2* 3.0779(2) yes
Fe Fe* 2.6655(2) yes
Fe Sn1 2.6656(2) yes
Fe Sn2 2.692(6) yes
Fe Sn2 2.705(6) yes
