#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0720P)²+0.0000P] where P=(Fo²+2Fc²)/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 . .
