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###           Full Paper (Acta Crystallographica Section C)                ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_global
_journal_data_validation_number     ?
_journal_date_recd_electronic     2003-10-28
_journal_date_accepted     2003-12-17
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2004
_journal_volume     60
_journal_issue      2
_journal_page_first     i14
_journal_page_last     i16
_journal_paper_category     FI
_publ_contact_author_name     'Erick Juarez-Arellano'
_publ_contact_author_address
;
Instituto de Fisica
Universidad Nacional Autonoma de Mexico
AP 20-364
01000 Mexico D.F.
Mexico
;
_publ_contact_author_email     erickj@fisica.unam.mx
_publ_contact_author_fax     '52 55 56161535'
_publ_contact_author_phone     '52 55 56225016'
_publ_section_title
;
In~1.06~Ho~0.94~Ge₂O₇: a thortveitite-type compound
;
loop_
    _publ_author_name
    _publ_author_address
    'Juarez-Arellano, Erick A.'
;
Instituto de Física
Universidad Nacional Autónoma de México
AP 20-364
01000 México D.F.
Mexico
;
    'Rosales, Ivonne'
;
Instituto de Física
Universidad Nacional Autónoma de México
AP 20-364
01000 México D.F.
Mexico
;
    'Oliver, Alicia'
;
Instituto de Física
Universidad Nacional Autónoma de México
AP 20-364
01000 México D.F.
Mexico
;
    'Ruvalcaba, Jose Luis'
;
Instituto de Física
Universidad Nacional Autónoma de México
AP 20-364
01000 México D.F.
Mexico
;
    'Carbonio, Raul E.'
;
INFIQC
Departamento de Físico Química
Facultad de Ciencias Químicas
Universidad Nacional de Córdoba
Ciudad Universitaria
5000 Córdoba
Argentina
;
    'Bucio, Lauro'
;
Instituto de Física
Universidad Nacional Autónoma de México
AP 20-364
01000 México D.F.
Mexico
;
    'Orozco, Eligio'
;
Instituto de Física
Universidad Nacional Autónoma de México
AP 20-364
01000 México D.F.
Mexico
;
_publ_section_synopsis
;
The crystal structure of a new indium holmium germanate,
In~1.06~Ho~0.94~Ge₂O₇, is reported here, belonging to a thortveitite-type
structure. The In³⁺ and Ho³⁺ cations occupy the same octahedral site,
forming an hexagonal arrangement on the ab planes.
;
data_I
_chemical_name_systematic
;
indium holmiuium digermanate
;
_chemical_name_common     ?
_chemical_formula_moiety     'Ge2 Ho1 In1 O7'
_chemical_formula_sum     'Ge2 Ho1 In1 O7'
_chemical_formula_structural     'In1 Ho1 Ge2 O7'
_chemical_formula_analytical     ?
_chemical_formula_iupac     'In1.06 Ho0.94 Ge2 O7'
_chemical_formula_weight     536.97
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     '-C 2yc'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 -x,y,-z+1/2
    3 -x,-y,-z
    4 x,-y,z+1/2
    5 x+1/2,y+1/2,z
    6 -x+1/2,y+1/2,-z+1/2
    7 -x+1/2,-y+1/2,-z
    8 x+1/2,-y+1/2,z+1/2
_cell_length_a     6.8348(2)
_cell_length_b     8.8863(3)
_cell_length_c     9.8177(3)
_cell_angle_alpha     90
_cell_angle_beta     101.7890(10)
_cell_angle_gamma     90
_cell_volume     583.71(3)
_cell_formula_units_Z     4
_cell_measurement_temperature     295
_cell_special_details
; ?
;
_exptl_crystal_density_diffrn     6.110(2)
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     944.0
_exptl_absorpt_coefficient_mu     67.299
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
; ?
;
_diffrn_ambient_temperature     295
loop_
    _diffrn_radiation_type
    _diffrn_radiation_wavelength
    CuK\a 1.54180
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Siemens D5000'
_refine_special_details
; ?
;
_refine_ls_structure_factor_coef     Inet
_refine_ls_matrix_type     fullcycle
_refine_ls_goodness_of_fit_all     1.43
_refine_ls_restrained_S_all     ?
_refine_ls_restrained_S_obs     ?
_refine_ls_number_parameters     34
_refine_ls_number_restraints     ?
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     none
_refine_ls_weighting_scheme     sigma
_refine_ls_weighting_details     ?
_refine_ls_shift/su_max     0.01
_refine_ls_shift/su_mean     ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'In' 'In' -0.1260 5.0450
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Ho' 'Ho' -9.2420 11.9788
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Ge' 'Ge' -1.1630 0.8860
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0470 0.0320
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'DIFFRAC/AT (Siemens, 1993)'
_computing_cell_refinement     'DICVOL91 (Boultif & Louër, 1991)'
_computing_data_reduction     'Please provide missing details'
_computing_structure_solution     'Please provide missing details'
_computing_structure_refinement     'FULLPROF (Rodríguez-Carvajal, 1990)'
_computing_molecular_graphics     'ATOMS (Dowty, 1994)'
_computing_publication_material     ?
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    In 0.0055(7) 0.30440(10)
                           0.4984(5) 0.0110(6) 0.5
    Ho 0.0055(7) 0.30440(10)
                           0.4984(5) 0.0110(6) 0.5
    Ge 0.2284(3) 0.0030(10)
                          0.2050(2) 0.0052(8) 1.0
    O1 0.00000 0.025(3) 0.25 0.014(2) 1.0
    O2 0.3790(10)
                -0.017(3) 0.3557(9) 0.014(2) 1.0
    O3 0.245(4) 0.175(3) 0.112(2) 0.014(2) 1.0
    O4 0.239(4) -0.144(2) 0.119(2) 0.014(2) 1.0
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
    _atom_site_aniso_type_symbol
    ? ? ? ? ? ? ? ?
_geom_special_details     ?
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    In O2 . 5_455 2.17(2) yes
    In O2 . 7_556 2.40(2) yes
    In O3 . 2_555 2.16(2) yes
    In O3 . 8_455 2.30(2) yes
    In O4 . 4_555 2.28(2) yes
    In O4 . 6_555 2.33(2) yes
    Ge O1 . 1_555 1.718(4) yes
    Ge O2 . 1_555 1.630(10)
                          yes
    Ge O3 . 1_555 1.79(2) yes
    Ge O4 . 1_555 1.56(2) yes
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O2 In O2 5_455 . 7_556 81.3(9) yes
    O2 In O3 5_455 . 2_555 84.0(14) yes
    O2 In O3 5_455 . 8_455 90.6(12) yes
    O2 In O4 5_455 . 4_555 159.0(16) yes
    O2 In O4 5_455 . 6_555 77.1(11) yes
    O2 In O3 7_556 . 2_555 147.9(16) no
    O2 In O3 7_556 . 8_455 80.7(11) no
    O2 In O4 7_556 . 4_555 94.3(14) no
    O2 In O4 7_556 . 6_555 87.2(11) no
    O3 In O3 2_555 . 8_455 71.0(12) no
    O3 In O4 2_555 . 4_555 108.9(15) no
    O3 In O4 2_555 . 6_555 117.0(16) no
    O3 In O4 8_455 . 4_555 109.1(9) no
    O3 In O4 8_455 . 6_555 164(2) no
    O4 In O4 4_555 . 6_555 82.2(13) no
    O1 Ge O2 1_555 . 1_555 102.6(3) yes
    O1 Ge O3 1_555 . 1_555 100.9(15) yes
    O1 Ge O4 1_555 . 1_555 112.1(17) yes
    O2 Ge O3 1_555 . 1_555 117.4(18) yes
    O2 Ge O4 1_555 . 1_555 108.0(18) no
    O3 Ge O4 1_555 . 1_555 114.9(10) no
    Ge O1 Ge 1_555 . 2_555 167.0(3) yes
