#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/29/8102953.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_8102953
loop_
_publ_author_name
'Sichevych, O.'
'Prots, Yu.'
'Grin, Yu.'
_publ_section_title
;
Re-investigation of the crystal structure of trieuropium octagallide, 
Eu₃₋ₓGa₈₊₃ₓ (x = 0.12)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              265
_journal_page_last               266
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'Eu2.88 Ga8.36'
_chemical_formula_weight         1020.543
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_audit_creation_date             2005-07-12T22:30:03-00:00
_audit_creation_method           'CSD2CIF created by WinCSD program'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.4105(3)
_cell_length_b                   4.3732(2)
_cell_length_c                   25.8520(10)
_cell_measurement_temperature    295.15
_cell_volume                     498.63(5)
_computing_cell_refinement       WinCSD
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  WinCSD
_diffrn_ambient_temperature      295.1500
_diffrn_measurement_details
;
scan:
    Number of images: 400
               Slice: 0.0000 - 240.0000
         Image width: 0.6000
            Exp time: 80.0000
       Rotation axis: Phi
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 39.7300
              2theta: -20.0000
scan:
    Number of images: 100
               Slice: -35.0000 - 25.0000
         Image width: 0.6000
            Exp time: 80.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: -90.0000
                 Phi: 10.0000
                 XTD: 39.7576
              2theta: -20.0000
scan:
    Number of images: 100
               Slice: -35.0000 - 25.0000
         Image width: 0.6000
            Exp time: 80.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: -90.0000
                 Phi: 80.0000
                 XTD: 39.7576
              2theta: -20.0000
;
_diffrn_measurement_device       'Rigaku AFC-7 & Mercury CCD'
_diffrn_radiation_detector       'Mercury CCD'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            2176
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         32.22
_diffrn_reflns_theta_min         3.15
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    41.18
_exptl_absorpt_correction_T_max  0.8320
_exptl_absorpt_correction_T_min  0.4141
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    6.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.716
_refine_diff_density_min         -2.409
_refine_ls_extinction_coef       0.0035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     35
_refine_ls_number_reflns         509
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_gt           0.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.062
_reflns_number_gt                485
_reflns_number_total             509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409891.cff
_cod_data_source_block           OS_Eu3Ga8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        498.63(8)
_cod_original_formula_sum        Eu2.88Ga8.36
_cod_database_code               8102953
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
x,-y,z
-x,-y,z
-x,-y,-z
x,-y,-z
-x,y,-z
x,y,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+x,1/2+y,1/2-z
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
Eu1 0.0094(4) 0.0125(4) 0.0120(4) 0 0 0
Eu2 0.0098(3) 0.0109(2) 0.0121(2) 0 0 0
Ga1 0.0119(7) 0.0100(5) 0.0083(4) 0 -0.0011(8) 0
Ga2 0.0114(7) 0.0095(5) 0.0090(5) 0 0.0002(7) 0
Ga3 0.0111(5) 0.0127(5) 0.0104(4) 0 0 0
Ga4 0.0117(5) 0.0128(5) 0.0093(4) 0 0 0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_occupancy
Eu1 Eu 2 a 0 0 0 Uani 0.0113(2) 0.878(5)
Eu2 Eu 4 j 0.5 0 0.35082(2) Uani 0.01095(1) 1.
Ga1 Ga 8 m 0.0274(8) 0 0.45111(5) Uani 0.0101(3) 0.5
Ga2 Ga 8 m 0.4686(7) 0 0.09554(5) Uani 0.0099(3) 0.5
Ga3 Ga 4 i 0 0 0.24988(4) Uani 0.0114(3) 1.
Ga4 Ga 4 j 0.5 0 0.19271(4) Uani 0.0113(3) 1.
Ga5 Ga 4 i 0 0 0.0575(9) Uiso 0.015(4) 0.053(4)
Ga6 Ga 8 l 0.5 0.198(4) 0.4696(5) Uiso 0.014(2) 0.058(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
