#------------------------------------------------------------------------------
#$Date: 2016-03-20 23:21:50 +0000 (Sun, 20 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000180.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_4000180
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020066o
_journal_year                    2002
_chemical_formula_sum            'Dy0.62 Ga5.25 Ge Ni2'
_chemical_formula_weight         656.52
_space_group_IT_number           159
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   7.2536(8)
_cell_length_b                   7.2536(8)
_cell_length_c                   18.308(3)
_cell_measurement_temperature    571(2)
_cell_volume                     834.23(19)
_diffrn_ambient_temperature      571(2)
_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  0.0775
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5914
_diffrn_reflns_theta_max         32.51
_diffrn_reflns_theta_min         6.45
_exptl_absorpt_coefficient_mu    44.986
_exptl_crystal_density_diffrn    7.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1749
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_extinction_coef       0.00040(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1530
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.839
_refine_ls_R_factor_all          nan
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                785
_reflns_number_total             1530
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 63 ?'
_cod_database_code               4000180
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'
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
Dy1 Dy 0.3333 0.6667 0.33495(13) 0.0051(3) Uani 1 3 d S . .
Dy2 Dy 0.0000 0.0000 0.3340(2) 0.0051(4) Uani 0.85 3 d SP . .
Ge1 Ge -0.5423(5) 0.3338(7) 0.3338(3) 0.0047(5) Uani 0.75 1 d P . .
Ge2 Ge -0.3333 0.3333 0.3423(10) 0.031(3) Uani 0.75 3 d SP . .
Ni1 Ni -0.3341(4) -0.0048(4) 0.45767(14) 0.0046(5) Uani 1 1 d . . .
Ni2 Ni 0.6660(5) 0.9955(4) 0.21256(15) 0.0042(5) Uani 1 1 d . . .
Ga1 Ga -0.6644(5) 0.0026(3) 0.43434(16) 0.0068(4) Uani 1 1 d . . .
Ga2 Ga 0.3333 0.6667 0.5103(2) 0.0059(7) Uani 1 3 d S . .
Ga3 Ga 0.0000 0.0000 0.5090(2) 0.0067(9) Uani 1 3 d S . .
Ga4 Ga 0.6667 1.3333 0.5079(2) 0.0068(8) Uani 1 3 d S . .
Ga5 Ga 0.6639(4) 0.6668(4) 0.73581(16) 0.0059(4) Uani 1 1 d . . .
Ga6 Ga 0.6667 1.3333 0.6603(2) 0.0073(8) Uani 1 3 d S . .
Ga7 Ga 0.0000 0.0000 0.6607(3) 0.0067(9) Uani 1 3 d S . .
Ga8 Ga 0.3333 0.6667 0.6621(2) 0.0072(8) Uani 1 3 d S . .
Ga9 Ga 0.3333(4) 0.3331(4) 0.58519(14) 0.0091(3) Uani 1 1 d . . .
Ga10 Ga -0.7884(18) 0.2094(19) 0.3459(9) 0.029(7) Uani 0.25 1 d P . .
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
Dy1 0.0045(3) 0.0045(3) 0.0062(5) 0.000 0.000 0.00227(17)
Dy2 0.0052(5) 0.0052(5) 0.0048(8) 0.000 0.000 0.0026(2)
Ge1 0.0061(14) 0.0061(9) 0.0016(8) -0.0010(10) -0.0005(9) 0.0027(12)
Ge2 0.0189(16) 0.0189(16) 0.054(10) 0.000 0.000 0.0094(8)
Ni1 0.0045(10) 0.0048(13) 0.0050(12) 0.0011(8) -0.0006(10) 0.0026(9)
Ni2 0.0022(11) 0.0040(14) 0.0065(12) 0.0011(8) -0.0004(10) 0.0017(9)
Ga1 0.0049(9) 0.0029(12) 0.0123(10) -0.0007(7) -0.0005(9) 0.0017(8)
Ga2 0.0054(10) 0.0054(10) 0.0069(17) 0.000 0.000 0.0027(5)
Ga3 0.0063(14) 0.0063(14) 0.0073(18) 0.000 0.000 0.0032(7)
Ga4 0.0059(10) 0.0059(10) 0.0086(18) 0.000 0.000 0.0030(5)
Ga5 0.0039(8) 0.0041(8) 0.0098(9) 0.0003(9) 0.0008(9) 0.0021(9)
Ga6 0.0059(10) 0.0059(10) 0.0100(18) 0.000 0.000 0.0030(5)
Ga7 0.0046(13) 0.0046(13) 0.0110(19) 0.000 0.000 0.0023(7)
Ga8 0.0056(10) 0.0056(10) 0.0105(18) 0.000 0.000 0.0028(5)
Ga9 0.0107(9) 0.0111(9) 0.0050(7) -0.0005(9) -0.0003(9) 0.0050(10)
Ga10 0.011(5) 0.012(5) 0.06(2) 0.004(6) -0.001(6) 0.007(4)