#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000175.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_4000175
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020066o
_journal_year                    2002
_chemical_formula_sum            'Ga4.56 Ge0.44 Ni2 Sm0.53'
_chemical_formula_weight         546.97
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m 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            2
_cell_length_a                   4.1748(7)
_cell_length_b                   4.1748(7)
_cell_length_c                   16.007(4)
_cell_measurement_temperature    293(2)
_cell_volume                     241.61(8)
_diffrn_ambient_temperature      293(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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1379
_diffrn_reflns_theta_max         23.20
_diffrn_reflns_theta_min         5.09
_exptl_absorpt_coefficient_mu    41.484
_exptl_crystal_density_diffrn    7.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             489
_refine_ls_extinction_coef       0.014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         91
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.493
_refine_ls_shift/su_mean         0.051
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0366P)²+9.0977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                88
_reflns_number_total             91
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P?
_cod_database_code               4000175
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'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-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'
'-x+y, y, z'
'x, x-y, 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
Sm1 Sm 0.3333 0.6667 0.2500 0.0017(13) Uani 0.533(9) 12 d SP . .
M1 Ga 0.5319(12) 0.064(2) 0.2500 0.024(2) Uani 0.33 4 d SP . .
M2 Ga 0.0000 0.0000 0.13243(16) 0.0072(11) Uani 0.9(2) 6 d SP . .
M20 Ge 0.0000 0.0000 0.13243(16) 0.0072(11) Uani 0.1(2) 6 d SP . .
Ga1 Ga 0.3333 0.6667 0.04578(15) 0.0048(10) Uani 1 6 d S . .
Ni1 Ni 0.3333 0.6667 0.60862(18) 0.0053(10) 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
Sm1 0.0000(15) 0.0000(15) 0.0051(19) 0.000 0.000 0.0000(7)
M1 0.030(3) 0.048(6) 0.000(3) 0.000 0.000 0.024(3)
M2 0.0059(12) 0.0059(12) 0.0097(17) 0.000 0.000 0.0030(6)
M20 0.0059(12) 0.0059(12) 0.0097(17) 0.000 0.000 0.0030(6)
Ga1 0.0054(12) 0.0054(12) 0.0036(15) 0.000 0.000 0.0027(6)
Ni1 0.0036(12) 0.0036(12) 0.0088(18) 0.000 0.000 0.0018(6)
