#------------------------------------------------------------------------------
#$Date: 2016-02-20 01:53:41 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/41/2104139.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_2104139
loop_
_publ_author_name
'Christensen, Jeppe'
'Lidin, Sven'
'Malaman, Bernard'
'Venturini, Gerard'
_publ_section_title
;
 Vacancy-ordering effects in AlB₂-type ErGe~2 {-~ x} (0.4 <
 x {łeq} 0.5)
;
_journal_coeditor_code           CK5030
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              272
_journal_page_last               280
_journal_paper_doi               10.1107/S0108768108005119
_journal_volume                  64
_journal_year                    2008
_chemical_formula_sum            'Er2 Ge3.125'
_chemical_formula_weight         561.36
_chemical_name_systematic        ' ?'
_space_group_ssg_name            X2/m(\a0\g)0s
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 89.805(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9117(2)
_cell_length_b                   6.7296(3)
_cell_length_c                   4.09129(19)
_cell_measurement_temperature    295
_cell_modulation_dimension       1
_cell_volume                     107.699(9)
_computing_cell_refinement       '(Jana2000; Petricek and Dusek, 2000)'
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'PANalytical X'pert PRO'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    91.917
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    8.6525
_exptl_crystal_F_000             476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.97
_refine_ls_number_constraints    1
_refine_ls_number_parameters     37
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.0457
_refine_ls_shift/su_mean         0.0059
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0307
_refine_ls_wR_factor_ref         0.0308
_cod_data_source_file            ck5030.cif
_cod_data_source_block           VII
_cod_original_cell_volume        107.699(12)
_cod_database_code               2104139
loop_
_space_group_symop_ssg_id
_space_group_symop_ssg_operation_algebraic
1 x1,x2,x3,x4
2 -x1,x2,-x3,1/2-x4
3 -x1,-x2,-x3,-x4
4 x1,-x2,x3,1/2+x4
5 1/2+x1,1/2+x2,x3,1/2+x4
6 1/2-x1,1/2+x2,-x3,-x4
7 1/2-x1,1/2-x2,-x3,1/2-x4
8 1/2+x1,1/2-x2,x3,x4
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_occupancy
Ge Ge 0.5 0.170(3) 0.5 0.0172(19) Uiso d 1
Er Er 0 0 0 0.0109(12) Uiso d 1
loop_
_atom_site_displace_Fourier_atom_site_label
_atom_site_displace_Fourier_axis
_atom_site_displace_Fourier_wave_vector_seq_id
_atom_site_displace_Fourier_param_cos
_atom_site_displace_Fourier_param_sin
Ge x 1 -0.077(2) 0
Ge y 1 0 -0.035(6)
Ge z 1 -0.006(3) 0
Ge x 2 0 0.043(5)
Ge y 2 0.027(5) 0
Ge z 2 0 -0.003(5)
Er x 1 0 0
Er y 1 0 0.0204(11)
Er z 1 0 0
Er x 2 0 -0.016(3)
Er y 2 0 0
Er z 2 0 0.025(3)
loop_
_atom_site_Fourier_wave_vector_seq_id
_atom_site_Fourier_wave_vector_x
_atom_site_Fourier_wave_vector_z
1 0.43766 0.23005
2 0.87531 0.46010
loop_
_atom_site_occ_special_func_atom_site_label
_atom_site_occ_special_func_crenel_c
_atom_site_occ_special_func_crenel_w
Ge 0.25 0.7812
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Er -9.437 3.938 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
Ge -1.089 0.886 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.43766(14) 0.00000 0.23005(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
_geom_bond_distance_max
_geom_bond_distance_min
_geom_bond_distance_av
Ge Ge 3_656 yes 2.70(7) 2.20(6) 2.51(6)
Ge Ge 7_556 yes 2.63(5) 1.47(5) 2.53(5)
Ge Ge 7_656 yes 2.63(5) 1.47(5) 2.53(5)
Ge Er . yes 3.32(3) 2.93(4) 3.06(3)
Ge Er 1_556 yes 3.43(3) 2.88(3) 3.03(3)
Ge Er 1_655 yes 3.43(3) 2.88(3) 3.03(3)
Ge Er 1_656 yes 3.32(3) 2.93(4) 3.06(3)
Ge Er 5_555 yes 3.20(8) 2.87(3) 3.05(4)
Ge Er 5_556 yes 3.20(8) 2.87(3) 3.05(4)
