#------------------------------------------------------------------------------
#$Date: 2016-02-20 17:35:30 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/04/2210402.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_2210402
loop_
_publ_author_name
'Xia, Sheng-Qing'
'King, Paul'
'Bobev, Svilen'
_publ_section_title
;
 Mg and Zn disorder in Mg~1.59(1)~Zn~1.41(1)~Sb₂
;
_journal_coeditor_code           WM2027
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i184
_journal_page_last               i186
_journal_paper_doi               10.1107/S1600536806029953
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Mg1.59 Zn1.41 Sb2'
_chemical_formula_structural     'Mg1.59 Zn1.41 Sb2'
_chemical_formula_sum            'Mg1.59 Sb2 Zn1.41'
_chemical_formula_weight         374.32
_chemical_name_systematic
;
magnesium zinc diantimony
;
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   4.3966(9)
_cell_length_b                   4.3966(9)
_cell_length_c                   7.171(3)
_cell_measurement_reflns_used    1294
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.84
_cell_volume                     120.05(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0103
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1294
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.111
_exptl_absorpt_correction_T_max  0.482
_exptl_absorpt_correction_T_min  0.287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             163.3
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.688
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.0116
_refine_ls_R_factor_gt           0.0113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.017P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0284
_refine_ls_wR_factor_ref         0.0287
_reflns_number_gt                117
_reflns_number_total             118
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2027.cif
_cod_data_source_block           I
_cod_original_cell_volume        120.04(6)
_cod_database_code               2210402
_cod_database_fobs_code          2210402
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Mg Mg 0.0000 0.0000 0.0000 0.0175(5) Uani d S 1
Zn Zn1 0.3333 0.6667 0.62021(10) 0.0145(3) Uani d SP 0.703(4)
Mg Mg1 0.3333 0.6667 0.62021(10) 0.0145(3) Uani d SP 0.297(4)
Sb Sb 0.3333 0.6667 0.23336(4) 0.01491(17) Uani d S 1
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
Mg 0.0184(8) 0.0184(8) 0.0156(12) 0.0092(4) 0.000 0.000
Zn1 0.0134(3) 0.0134(3) 0.0166(4) 0.00671(15) 0.000 0.000
Mg1 0.0134(3) 0.0134(3) 0.0166(4) 0.00671(15) 0.000 0.000
Sb 0.01617(19) 0.01617(19) 0.0124(2) 0.00808(9) 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Sb Mg Sb 7_565 1_545 180.0
Sb Mg Sb 7_565 . 87.385(17)
Sb Mg Sb 1_545 . 92.615(17)
Sb Mg Sb 7_565 7 92.615(17)
Sb Mg Sb 1_545 7 87.385(17)
Sb Mg Sb . 7 180.000(8)
Sb Mg Sb 7_565 7_665 92.615(17)
Sb Mg Sb 1_545 7_665 87.385(17)
Sb Mg Sb . 7_665 87.385(17)
Sb Mg Sb 7 7_665 92.615(17)
Sb Mg Sb 7_565 1_445 87.385(17)
Sb Mg Sb 1_545 1_445 92.615(17)
Sb Mg Sb . 1_445 92.615(17)
Sb Mg Sb 7 1_445 87.385(17)
Sb Mg Sb 7_665 1_445 180.0
Sb Zn1/Mg1 Sb 7_676 7_566 106.311(19)
Sb Zn1/Mg1 Sb 7_676 7_666 106.311(18)
Sb Zn1/Mg1 Sb 7_566 7_666 106.311(19)
Sb Zn1/Mg1 Sb 7_676 . 112.472(17)
Sb Zn1/Mg1 Sb 7_566 . 112.472(17)
Sb Zn1/Mg1 Sb 7_666 . 112.472(17)
Sb Zn1/Mg1 Zn1/Mg1 7_676 7_566 126.654(7)
Sb Zn1/Mg1 Zn1/Mg1 7_566 7_566 56.66(2)
Sb Zn1/Mg1 Zn1/Mg1 7_666 7_566 126.653(7)
Sb Zn1/Mg1 Zn1/Mg1 . 7_566 55.82(2)
Sb Zn1/Mg1 Zn1/Mg1 7_676 7_566 126.654(7)
Sb Zn1/Mg1 Zn1/Mg1 7_566 7_566 56.66(2)
Sb Zn1/Mg1 Zn1/Mg1 7_666 7_566 126.653(7)
Sb Zn1/Mg1 Zn1/Mg1 . 7_566 55.82(2)
Sb Zn1/Mg1 Zn1/Mg1 7_676 7_676 56.66(2)
Sb Zn1/Mg1 Zn1/Mg1 7_566 7_676 126.654(7)
Sb Zn1/Mg1 Zn1/Mg1 7_666 7_676 126.653(7)
Sb Zn1/Mg1 Zn1/Mg1 . 7_676 55.82(2)
Zn1/Mg1 Zn1/Mg1 Zn1/Mg1 7_566 7_676 91.52(3)
Mg1 Zn1/Mg1 Zn1/Mg1 7_566 7_676 91.52(3)
Sb Zn1/Mg1 Zn1/Mg1 7_676 7_676 56.66(2)
Sb Zn1/Mg1 Zn1/Mg1 7_566 7_676 126.654(7)
Sb Zn1/Mg1 Zn1/Mg1 7_666 7_676 126.653(7)
Sb Zn1/Mg1 Zn1/Mg1 . 7_676 55.82(2)
Zn1/Mg1 Zn1/Mg1 Zn1/Mg1 7_566 7_676 91.52(3)
Mg1 Zn1/Mg1 Zn1/Mg1 7_566 7_676 91.52(3)
Sb Zn1/Mg1 Zn1/Mg1 7_676 7_666 126.653(7)
Sb Zn1/Mg1 Zn1/Mg1 7_566 7_666 126.653(7)
Sb Zn1/Mg1 Zn1/Mg1 7_666 7_666 56.66(2)
Sb Zn1/Mg1 Zn1/Mg1 . 7_666 55.82(2)
Zn1/Mg1 Zn1/Mg1 Zn1/Mg1 7_566 7_666 91.52(3)
Mg1 Zn1/Mg1 Zn1/Mg1 7_566 7_666 91.52(3)
Zn1/Mg1 Zn1/Mg1 Zn1/Mg1 7_676 7_666 91.52(3)
Mg1 Zn1/Mg1 Zn1/Mg1 7_676 7_666 91.52(3)
Sb Zn1/Mg1 Zn1/Mg1 7_676 7_666 126.653(7)
Sb Zn1/Mg1 Zn1/Mg1 7_566 7_666 126.653(7)
Sb Zn1/Mg1 Zn1/Mg1 7_666 7_666 56.66(2)
Sb Zn1/Mg1 Zn1/Mg1 . 7_666 55.82(2)
Zn1/Mg1 Zn1/Mg1 Zn1/Mg1 7_566 7_666 91.52(3)
Mg1 Zn1/Mg1 Zn1/Mg1 7_566 7_666 91.52(3)
Zn1/Mg1 Zn1/Mg1 Zn1/Mg1 7_676 7_666 91.52(3)
Mg1 Zn1/Mg1 Zn1/Mg1 7_676 7_666 91.52(3)
Mg1 Zn1/Mg1 Zn1/Mg1 7_666 7_666 0.00(2)
Mg1 Sb Zn1/Mg1 7_676 7_566 106.311(18)
Zn1/Mg1 Sb Zn1/Mg1 7_676 7_566 106.311(18)
Mg1 Sb Zn1/Mg1 7_676 7_566 106.311(18)
Zn1/Mg1 Sb Zn1/Mg1 7_676 7_566 106.311(18)
Mg1 Sb Zn1/Mg1 7_566 7_566 0.00(3)
Mg1 Sb Zn1/Mg1 7_676 7_666 106.311(19)
Zn1/Mg1 Sb Zn1/Mg1 7_676 7_666 106.311(19)
Mg1 Sb Zn1/Mg1 7_566 7_666 106.311(19)
Zn1/Mg1 Sb Zn1/Mg1 7_566 7_666 106.311(19)
Mg1 Sb Zn1/Mg1 7_676 7_666 106.311(19)
Zn1/Mg1 Sb Zn1/Mg1 7_676 7_666 106.311(19)
Mg1 Sb Zn1/Mg1 7_566 7_666 106.311(19)
Zn1/Mg1 Sb Zn1/Mg1 7_566 7_666 106.311(19)
Mg1 Sb Zn1/Mg1 7_676 . 67.528(17)
Zn1/Mg1 Sb Zn1/Mg1 7_676 . 67.528(17)
Mg1 Sb Zn1/Mg1 7_566 . 67.528(17)
Zn1/Mg1 Sb Zn1/Mg1 7_566 . 67.528(17)
Mg1 Sb Zn1/Mg1 7_666 . 67.528(17)
Zn1/Mg1 Sb Zn1/Mg1 7_666 . 67.528(17)
Mg1 Sb Mg 7_676 1_565 79.899(16)
Zn1/Mg1 Sb Mg 7_676 1_565 79.899(16)
Mg1 Sb Mg 7_566 1_565 79.899(16)
Zn1/Mg1 Sb Mg 7_566 1_565 79.899(16)
Mg1 Sb Mg 7_666 1_565 169.079(16)
Zn1/Mg1 Sb Mg 7_666 1_565 169.079(16)
Zn1/Mg1 Sb Mg . 1_565 123.393(12)
Mg1 Sb Mg 7_676 . 169.079(16)
Zn1/Mg1 Sb Mg 7_676 . 169.079(16)
Mg1 Sb Mg 7_566 . 79.899(16)
Zn1/Mg1 Sb Mg 7_566 . 79.899(16)
Mg1 Sb Mg 7_666 . 79.899(15)
Zn1/Mg1 Sb Mg 7_666 . 79.899(15)
Zn1/Mg1 Sb Mg . . 123.393(12)
Mg Sb Mg 1_565 . 92.615(17)
Mg1 Sb Mg 7_676 1_665 79.899(16)
Zn1/Mg1 Sb Mg 7_676 1_665 79.899(16)
Mg1 Sb Mg 7_566 1_665 169.079(17)
Zn1/Mg1 Sb Mg 7_566 1_665 169.079(17)
Mg1 Sb Mg 7_666 1_665 79.899(16)
Zn1/Mg1 Sb Mg 7_666 1_665 79.899(16)
Zn1/Mg1 Sb Mg . 1_665 123.393(12)
Mg Sb Mg 1_565 1_665 92.615(17)
Mg Sb Mg . 1_665 92.615(17)
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
Mg Sb 7_565 3.0403(6) ?
Mg Sb 1_545 3.0403(6) ?
Mg Sb . 3.0403(6) y
Mg Sb 7 3.0403(6) ?
Mg Sb 7_665 3.0403(6) ?
Mg Sb 1_445 3.0403(6) ?
Zn1/Mg1 Sb 7_676 2.7470(6) y
Zn1/Mg1 Sb 7_566 2.7470(6) ?
Zn1/Mg1 Sb 7_666 2.7470(6) ?
Zn1/Mg1 Sb . 2.7740(13) y
Zn1/Mg1 Zn1/Mg1 7_566 3.0685(10) y
Zn1/Mg1 Zn1/Mg1 7_676 3.0685(10) ?
Zn1/Mg1 Zn1/Mg1 7_666 3.0685(10) ?
Sb Zn1/Mg1 7_676 2.7470(6) ?
Sb Zn1/Mg1 7_566 2.7470(6) ?
Sb Zn1/Mg1 7_666 2.7470(6) ?
Sb Mg 1_565 3.0403(6) ?
Sb Mg 1_665 3.0403(6) ?
