#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/42/2004237.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_2004237
loop_
_publ_author_name
'Pavlyuk, V. V.'
'Opainych, I. M.'
'Bodak, O. I.'
'Černý, R.'
'Yvon, K.'
_publ_section_title
;
 Rhombohedral Ce₂Ni₅Zn₂ and Hexagonal CeNi₂Zn: the First
 Ternary Compounds from the Ce--Ni--Zn System
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2464
_journal_page_last               2466
_journal_paper_doi               10.1107/S010827019500655X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'Ce2 Ni5 Zn2'
_chemical_formula_structural     'Ce2 Ni5 Zn2'
_chemical_formula_sum            'Ce2 Ni5 Zn2'
_chemical_formula_weight         704.45
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.0(10)
_cell_angle_beta                 90.0(10)
_cell_angle_gamma                120.0(13)
_cell_formula_units_Z            6
_cell_length_a                   4.945(2)
_cell_length_b                   4.945(2)
_cell_length_c                   36.78(1)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293
_cell_measurement_theta_max      14
_cell_measurement_theta_min      8
_cell_volume                     779(10)
_computing_cell_refinement       'Xtal3.2 (Hall, Flack & Stewart, 1992)'
_computing_data_collection       'Philips PW1100 software'
_computing_data_reduction        Xtal3.2
_computing_publication_material
;
STRUCTURE TIDY (Gelato & Parthé, 1987)
;
_computing_structure_refinement  'Xtal CRYLSQ'
_computing_structure_solution
;
MULTAN87 (Debaerdemaeker, Germain, Main, Tate & Woolfson, 1987)
;
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .146
_diffrn_reflns_av_sigmaI/netI    .083
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2615
_diffrn_reflns_theta_max         29.92
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        '0.6 and 0.7'
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    43.737
_exptl_absorpt_correction_T_max  0.487
_exptl_absorpt_correction_T_min  0.040
_exptl_absorpt_correction_type   'Analytical integration'
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    9.02
_exptl_crystal_description       flake
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.016
_refine_diff_density_max         4.63
_refine_diff_density_min         -3.43
_refine_ls_extinction_coef       7E2(3)
_refine_ls_extinction_method     'Zachariasen (1968)'
_refine_ls_goodness_of_fit_all   1.684
_refine_ls_goodness_of_fit_obs   1.785
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     26
_refine_ls_number_reflns         277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .064
_refine_ls_R_factor_obs          .055
_refine_ls_shift/esd_max         .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .052
_refine_ls_wR_factor_obs         .050
_reflns_number_observed          283
_reflns_number_total             336
_reflns_observed_criterion       'refl observed if F > 3\s(F)'
_cod_data_source_file            du1126.cif
_cod_data_source_block           Ce2Ni5Zn2
_cod_original_cell_volume        778.8(9)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               2004237
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-y,+x-y,+z
+y,+x,-z
-x+y,-x,+z
-x,-x+y,-z
+x-y,-y,-z
-x,-y,-z
+y,-x+y,-z
-y,-x,+z
+x-y,+x,-z
+x,+x-y,+z
-x+y,+y,+z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+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
Ce1 .0101(6) .0101(6) .0121(5) .0050(3) .00000 .00000
Ce2 .0118(6) .0118(6) .0122(6) .0059(3) .00000 .00000
Ni1 .0120(8) .0120(8) .0106(6) .0081(8) .0002(3) -.0002(3)
Ni2 .0133(10) .0133(10) .0069(10) .0067(5) .00000 .00000
Ni3 .0142(10) .0142(10) .0116(11) .0071(5) .00000 .00000
Zn1 .0153(9) .0139(11) .0137(7) .0069(6) -.0001(4) -.0001(8)
Zn2 .0153(13) .0153(13) .0151(13) .0076(7) .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
Ce1 0 0 .05011(3) .0108(4) Uani
Ce2 0 0 .14652(3) .0119(4) Uani
Ni1 .5003(3) -.5003(3) .10972(3) .0106(6) Uani
Ni2 0 0 .27812(6) .0112(7) Uani
Ni3 0 0 .38828(7) .0134(7) Uani
Zn1 .5 0 0 .0145(7) Uani
Zn2 0 0 .5 .0152(9) Uani
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ce -.564 2.632
;
International Tables for X-ray Crystallography (1974, Vol. IV,
Tables 2.2B and 2.3.1)
;
Ni .285 1.113
;
International Tables for X-ray Crystallography (1974, Vol. IV,
Tables 2.2B and 2.3.1)
;
Zn .222 1.431
;
International Tables for X-ray Crystallography (1974, Vol. IV,
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
Ce1 Ni3 13 1_665 2.86(3) no
Ce1 Ni3 13 . 2.86(3) no
Ce1 Ni3 13 1_655 2.86(3) no
Ce1 Ni2 13 18 2.86(3) no
Ce1 Ni2 13 18_655 2.86(3) no
Ce1 Ni2 13 18_545 2.86(3) no
Ce1 Zn1 13 15 3.08(2) no
Ce1 Zn1 13 19 3.08(2) no
Ce1 Zn1 13 13 3.08(2) no
Ce1 Zn1 13 13_455 3.08(2) no
Ce1 Zn1 13 19_665 3.08(2) no
Ce1 Zn1 13 15_545 3.08(2) no
Ce1 Ni1 13 19_565 3.30(2) no
Ce1 Ni1 13 15 3.30(2) no
Ce1 Ni1 13 13 3.30(2) no
Ce1 Ni1 13 13_445 3.30(2) no
Ce1 Ni1 13 19 3.30(2) no
Ce1 Ni1 13 15_655 3.30(2) no
Ce1 Ce2 13 13 3.55(4) no
Ce1 Ce1 13 17 3.69(4) no
Ce2 Ni1 13 15 2.82(2) no
Ce2 Ni1 13 19_565 2.82(2) no
Ce2 Ni1 13 13_445 2.82(2) no
Ce2 Ni1 13 13 2.82(2) no
Ce2 Ni1 13 19 2.82(2) no
Ce2 Ni1 13 15_655 2.82(2) no
Ce2 Zn2 13 1_665 2.95(3) no
Ce2 Zn2 13 . 2.95(3) no
Ce2 Zn2 13 1_655 2.95(3) no
Ce2 Ni1 13 22_655 3.17(3) no
Ce2 Ni1 13 24 3.17(3) no
Ce2 Ni1 13 18_545 3.17(3) no
Ce2 Ce2 13 18 3.22(2) no
Ce2 Ce2 13 18_655 3.22(2) no
Ce2 Ce2 13 18_545 3.22(2) no
Ni1 Ni2 15 18 2.46(2) no
Ni1 Ni1 15 19_565 2.47(3) no
Ni1 Ni1 15 13_455 2.47(3) no
Ni1 Ni3 15 . 2.47(2) no
Ni1 Ni1 15 13_445 2.47(3) no
Ni1 Ni1 15 19_455 2.47(3) no
Ni1 Zn2 15 . 2.54(2) no
Ni1 Zn1 15 13_455 4.04(5) no
Ni2 Zn1 18 13_455 2.48(2) no
Ni2 Zn1 18 15 2.48(2) no
Ni2 Zn1 18 19_565 2.48(2) no
Ni2 Ni3 18 1_665 2.86(3) no
Ni2 Ni3 18 . 2.86(3) no
Ni2 Ni3 18 1_565 2.86(3) no
Ni2 Ni3 18 18 4.05(5) no
Ni3 Zn1 1_655 19_655 2.47(2) no
Ni3 Zn1 1_655 15_545 2.47(2) no
Ni3 Zn1 1_655 13 2.47(2) no
Ni3 Zn2 1_655 1_655 4.11(5) no
Zn1 Zn1 13_455 15 2.47(3) no
Zn1 Zn1 13_455 19_565 2.47(3) no
Zn1 Zn1 13_455 15_445 2.47(3) no
Zn1 Zn1 13_455 19 2.47(3) no
