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#$Date: 2012-02-24 19:13:23 +0200 (Fri, 24 Feb 2012) $
#$Revision: 34330 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/02/4000204.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_4000204
_journal_name_full 'Chemistry of Materials'
_journal_year    2002
_publ_section_title
;
Physical Properties and Bonding in RE~3~TiSb~5~(RE = La, Ce, Pr, Nd, Sm)
;
loop_
  _publ_author_name
'Moore, S. H. Devon'
'Deakin, L.'
'Ferguson, M. J.'
'Mar, Arthur'
_chemical_name_systematic         'cerium titanium antimonide'
_chemical_name_common             'cerium titanium antimonide'
_chemical_formula_sum             'Ce3 Sb5 Ti'
_chemical_formula_weight          1077.01
_symmetry_cell_setting            hexagonal
_symmetry_space_group_name_H-M    'P 63/m c m'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 '-x, -y, z+1/2'
 'y, -x+y, z+1/2'
 'x-y, x, z+1/2'
 'y, x, -z+1/2'
 'x-y, -y, -z+1/2'
 '-x, -x+y, -z+1/2'
 '-y, -x, -z'
 '-x+y, y, -z'
 'x, x-y, -z'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 'x, y, -z-1/2'
 '-y, x-y, -z-1/2'
 '-x+y, -x, -z-1/2'
 '-y, -x, z-1/2'
 '-x+y, y, z-1/2'
 'x, x-y, z-1/2'
 'y, x, z'
 'x-y, -y, z'
 '-x, -x+y, z'
_cell_length_a                    9.4277(4)
_cell_length_b                    9.4277(4)
_cell_length_c                    6.2316(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      479.67(4)
_cell_formula_units_Z             2
_cell_measurement_temperature     295(2)
_cell_measurement_reflns_used     2080
_cell_measurement_theta_min       5.42
_cell_measurement_theta_max       32.98
_exptl_crystal_description        needle
_exptl_crystal_colour             black
_exptl_crystal_size_max           0.07
_exptl_crystal_size_mid           0.02
_exptl_crystal_size_min           0.02
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     7.457
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              902
_exptl_absorpt_coefficient_mu     28.461
_exptl_absorpt_correction_type    numerical
_exptl_absorpt_correction_T_min   0.282
_exptl_absorpt_correction_T_max   0.662
_exptl_absorpt_process_details    'Bruker SHELXTL 5.1 (Sheldrick, 1997)'
_diffrn_ambient_temperature       295(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker Platform/SMART 1000 CCD'
_diffrn_measurement_method        '\w scan (0.2 deg)'
_diffrn_reflns_number             4743
_diffrn_reflns_av_R_equivalents   0.0799
_diffrn_reflns_av_sigmaI/netI     0.0367
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -8
_diffrn_reflns_limit_l_max        9
_diffrn_reflns_theta_min          2.49
_diffrn_reflns_theta_max          33.15
_reflns_number_total              361
_reflns_number_gt                 307
_reflns_threshold_expression      'I>2\s(I)'
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    none
_refine_ls_hydrogen_treatment     none
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0062(6)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          361
_refine_ls_number_parameters      14
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0525
_refine_ls_R_factor_gt            0.0388
_refine_ls_wR_factor_ref          0.0772
_refine_ls_wR_factor_gt           0.0732
_refine_ls_goodness_of_fit_ref    1.240
_refine_ls_restrained_S_all       1.240
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ce Ce 0.61740(8) 0.0000 0.2500 0.0081(2) Uani 1 4 d S . .
Ti Ti 0.0000 0.0000 0.0000 0.0081(8) Uani 1 12 d S . .
Sb1 Sb 0.25307(10) 0.0000 0.2500 0.0078(2) Uani 1 4 d S . .
Sb2 Sb 0.3333 0.6667 0.0000 0.0080(3) Uani 1 6 d S . .
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Ce 0.0082(3) 0.0092(4) 0.0071(4) 0.000 0.000 0.0046(2)
Ti 0.0076(11) 0.0076(11) 0.0092(19) 0.000 0.000 0.0038(5)
Sb1 0.0074(3) 0.0085(4) 0.0080(4) 0.000 0.000 0.0042(2)
Sb2 0.0081(3) 0.0081(3) 0.0078(5) 0.000 0.000 0.00404(17)
_cod_database_code 4000204