#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2002954.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_2002954
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     1999
_journal_volume     B55
_journal_page_first     341
_journal_page_last     347
_publ_section_title
; Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a
model for thermoelectric behavior
;
loop_
    _publ_author_name
    'Chakoumakos, Bryan C.'
    'Sales, Brian C.'
    'Mandrus, David'
    'Keppens, Veerle'
_chemical_formula_sum     'Co1.26 Fe2.74 La.743 Sb12'
_chemical_formula_iupac     'La.743 Fe2.74 Co1.26 Sb12'
_chemical_formula_weight     1791.486
_symmetry_cell_setting     cubic
_symmetry_space_group_name_H-M     'I m -3'
_symmetry_space_group_name_Hall     '-I 2 2 3'
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
    +x,-y,-z
    1/2+x,1/2-y,1/2-z
    -x,+y,-z
    1/2-x,1/2+y,1/2-z
    -z,-x,-y
    1/2-z,1/2-x,1/2-y
    -z,+x,+y
    1/2-z,1/2+x,1/2+y
    +z,-x,+y
    1/2+z,1/2-x,1/2+y
    +z,+x,-y
    1/2+z,1/2+x,1/2-y
    +y,+z,+x
    1/2+y,1/2+z,1/2+x
    -y,+z,-x
    1/2-y,1/2+z,1/2-x
    -y,-z,+x
    1/2-y,1/2-z,1/2+x
    +y,-z,-x
    1/2+y,1/2-z,1/2-x
    -x,-y,-z
    1/2-x,1/2-y,1/2-z
    +x,+y,-z
    1/2+x,1/2+y,1/2-z
    -x,+y,+z
    1/2-x,1/2+y,1/2+z
    +x,-y,+z
    1/2+x,1/2-y,1/2+z
    +z,+x,+y
    1/2+z,1/2+x,1/2+y
    +z,-x,-y
    1/2+z,1/2-x,1/2-y
    -z,+x,-y
    1/2-z,1/2+x,1/2-y
    -z,-x,+y
    1/2-z,1/2-x,1/2+y
    -y,-z,-x
    1/2-y,1/2-z,1/2-x
    +y,-z,+x
    1/2+y,1/2-z,1/2+x
    +y,+z,-x
    1/2+y,1/2+z,1/2-x
    -y,+z,+x
    1/2-y,1/2+z,1/2+x
_cell_length_a     9.0854(11)
_cell_length_b     9.0854(11)
_cell_length_c     9.0854(11)
_cell_angle_alpha     90.0
_cell_angle_beta     90.0
_cell_angle_gamma     90.0
_cell_volume     749.95
_cell_formula_units_Z     2
_cell_measurement_reflns_used     31
_cell_measurement_theta_min     18.22
_cell_measurement_theta_max     42.63
_cell_measurement_temperature     200
_exptl_crystal_description     'sawn parallelepiped'
_exptl_crystal_colour     'silver'
_exptl_crystal_size_max     3.5
_exptl_crystal_size_mid     2.5
_exptl_crystal_size_min     2.5
_exptl_crystal_density_diffrn     7.931
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_F_000     20.63
_exptl_absorpt_coefficient_mu     0.0165
_exptl_absorpt_correction_type     none
_diffrn_ambient_temperature     200
_diffrn_radiation_type     neutron
_diffrn_radiation_wavelength     0.8387
_diffrn_measurement_device_type
; Huber 4-circle, Crystal Logic Controller, Helium-3 detector, DEC Alpha
computer
;
_diffrn_measurement_method     Radial-scans
_diffrn_reflns_number     1486
_diffrn_reflns_av_R_equivalents     0.051
_diffrn_reflns_av_sigmaI/netI     0.071
_diffrn_reflns_theta_max     50
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     16
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     3
_diffrn_standards_interval_count     200
_diffrn_standards_decay_%     0
_reflns_number_total     470
_reflns_number_gt     316
_reflns_threshold_expression     0.0
_refine_ls_structure_factor_coef     F
_refine_ls_matrix_type     full
_refine_ls_R_factor_obs     0.048
_refine_ls_wR_factor_obs     0.036
_refine_ls_goodness_of_fit_all     1.34
_refine_ls_goodness_of_fit_obs     1.805
_refine_ls_number_reflns     316
_refine_ls_number_parameters     11
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme     'w=(2F~o~/\sF~o~^2^)^2^'
_refine_ls_shift/esd_max     0.0
_refine_ls_shift/esd_mean     0.0
_refine_diff_density_max     0.82
_refine_diff_density_min     -0.43
_refine_ls_extinction_method     'B-C type I Gaussian isotropic'
_refine_ls_extinction_coef     2.2E-04
loop_
    _atom_type_symbol
    FE
    LA
    CO
    SB
_atom_type_scat_source
; Sears, V.F. (1992). Neutron News 3, 26-37.
;
;UCLA Crystallographic Computing Package (Strouse 1994)
;
;UCLA Crystallographic Computing Package - Program Least (Strouse 1994)
;
;UCLA Crystallographic Computing Package - Program Reduce,
Lehmann-Larson algorithm (Strouse 1994)
;
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
    La .0 .0 .0 .0151(5) Uani .743
    Fe .25 .25 .25 .00420(10)
                            Uani .686
    Co .25 .25 .25 .00420(10)
                            Uani .314
    Sb .0 .33668(9) .15998(8) .0057(3) Uani 1.0
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
    La .0152(6) .0152(6) .0152(6) .0 .0 .0
    Fe .00425(15) .00425(15) .00425(15) .00039(18) .00039(18) .00039(18)
    Co .00425(15) .00425(15) .00425(15) .00039(18) .00039(18) .00039(18)
    Sb .0039(3)   .0083(3)   .0049(3)   .0 .0 .0008(3)