#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/90/1009023.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_1009023
_cod_duplicate_entry             2009001
loop_
_publ_author_name
'L\'evy, David'
'Barbier, Jacques'
_publ_section_title
;
 Normal and inverse garnets: Ca~3~Fe~2~Ge~3~O~12~, Ca~3~Y~2~Ge~3~O~12~
 and Mg~3~Y~2~Ge~3~O~12~
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1611
_journal_page_last               1614
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'Ca3 Y2 Ge3 O12'
_chemical_formula_sum            'Ca3 Ge3 O12 Y2'
_chemical_formula_weight         707.83
_chemical_name_common            Garnet
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.8059(8)
_cell_length_b                   12.8059(8)
_cell_length_c                   12.8059(8)
_cell_measurement_reflns_used    1467
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      28.83
_cell_measurement_theta_min      3.90
_cell_volume                     2100.1(2)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 819.2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device
'Siemens SMART 1K CCD area detector + Siemens P4'
_diffrn_measurement_method       'area detector'
_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  0.063
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4744
_diffrn_reflns_theta_full        28.83
_diffrn_reflns_theta_max         28.83
_diffrn_reflns_theta_min         3.90
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    20.952
_exptl_absorpt_correction_T_max  0.4871
_exptl_absorpt_correction_T_min  0.2886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.478
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.887
_refine_diff_density_min         -1.165
_refine_ls_extinction_coef       0.00066(11)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0352P)^2^+22.9720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.087
_reflns_number_total             234
_[local]_cod_data_source_file    br1247.cif
_[local]_cod_data_source_block   Ca3Y2Ge3O12
_[local]_cod_cif_authors_sg_H-M  I_a_-3_d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'NO' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (14 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               1009023
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+3/4, x+1/4, -z+1/4'
'-y+3/4, -x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/4'
'-x+1/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'z+1/4, -y+1/4, x+3/4'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+5/4, x+3/4, -z+3/4'
'-y+5/4, -x+5/4, -z+5/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'x+5/4, z+3/4, -y+3/4'
'-x+3/4, z+5/4, y+3/4'
'-x+5/4, -z+5/4, -y+5/4'
'x+3/4, -z+3/4, y+5/4'
'z+5/4, y+3/4, -x+3/4'
'z+3/4, -y+3/4, x+5/4'
'-z+3/4, y+5/4, x+3/4'
'-z+5/4, -y+5/4, -x+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-y-3/4, -x-1/4, z-1/4'
'y-3/4, x-3/4, z-3/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/4'
'x-1/4, -z-3/4, -y-1/4'
'x-3/4, z-3/4, y-3/4'
'-x-1/4, z-1/4, -y-3/4'
'-z-3/4, -y-1/4, x-1/4'
'-z-1/4, y-1/4, -x-3/4'
'z-1/4, -y-3/4, -x-1/4'
'z-3/4, y-3/4, x-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'
'-y-1/4, -x+1/4, z+1/4'
'y-1/4, x-1/4, z-1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
'-x-1/4, -z+1/4, y+1/4'
'x+1/4, -z-1/4, -y+1/4'
'x-1/4, z-1/4, y-1/4'
'-x+1/4, z+1/4, -y-1/4'
'-z-1/4, -y+1/4, x+1/4'
'-z+1/4, y+1/4, -x-1/4'
'z+1/4, -y-1/4, -x+1/4'
'z-1/4, y-1/4, x-1/4'
loop_
_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_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
O -0.0363(2) 0.1567(3) 0.1609(3) 0.0073(8) Uani d . 1 O
Y 0 0 0 0.0075(4) Uani d S 1 Y
Ge 0 0.25 0.375 0.0049(4) Uani d S 1 Ge
Ca 0 0.25 0.125 0.0063(5) Uani d S 1 Ca
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
O 0.0066(17) 0.0081(17) 0.0072(17) -0.0011(13) 0.0011(14) -0.0013(13)
Y 0.0075(4) 0.0075(4) 0.0075(4) 0.0003(2) -0.0003(2) 0.0003(2)
Ge 0.0053(4) 0.0053(4) 0.0042(6) 0 0 0
Ca 0.0076(6) 0.0076(6) 0.0038(9) 0 0 0.0018(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
_geom_angle
_geom_angle_publ_flag
Ge O Y . 40_544 126.61(17) no
Ge O Ca . . 96.82(14) no
Y O Ca 40_544 . 99.03(12) no
Ge O Ca . 9 129.04(16) no
Y O Ca 40_544 9 96.37(12) no
Ca O Ca . 9 102.44(11) no
O Y O 63_657 39_454 180.0000(10) no
O Y O 63_657 68_657 87.69(12) no
O Y O 39_454 68_657 92.31(12) no
O Y O 63_657 44_454 92.31(12) no
O Y O 39_454 44_454 87.69(12) no
O Y O 68_657 44_454 180.0 no
O Y O 63_657 70_657 87.69(12) no
O Y O 39_454 70_657 92.31(12) no
O Y O 68_657 70_657 87.69(12) no
O Y O 44_454 70_657 92.31(12) no
O Y O 63_657 46_454 92.31(12) no
O Y O 39_454 46_454 87.69(12) no
O Y O 68_657 46_454 92.31(12) no
O Y O 44_454 46_454 87.69(12) no
O Y O 70_657 46_454 180.0 no
O Y Ca 63_657 82_465 45.31(9) no
O Y Ca 39_454 82_465 134.69(9) no
O Y Ca 68_657 82_465 92.33(8) no
O Y Ca 44_454 82_465 87.67(8) no
O Y Ca 70_657 82_465 42.93(8) no
O Y Ca 46_454 82_465 137.07(8) no
O Y Ca 63_657 10_646 134.69(9) no
O Y Ca 39_454 10_646 45.31(9) no
O Y Ca 68_657 10_646 87.67(8) no
O Y Ca 44_454 10_646 92.33(8) no
O Y Ca 70_657 10_646 137.07(8) no
O Y Ca 46_454 10_646 42.93(8) no
Ca Y Ca 82_465 10_646 180.0 no
O Y Ca 63_657 26_554 87.67(8) no
O Y Ca 39_454 26_554 92.33(8) no
O Y Ca 68_657 26_554 137.07(8) no
O Y Ca 44_454 26_554 42.93(8) no
O Y Ca 70_657 26_554 134.69(9) no
O Y Ca 46_454 26_554 45.31(9) no
Ca Y Ca 82_465 26_554 113.6 no
Ca Y Ca 10_646 26_554 66.4 no
O Y Ca 63_657 29_445 137.07(8) no
O Y Ca 39_454 29_445 42.93(9) no
O Y Ca 68_657 29_445 134.69(9) no
O Y Ca 44_454 29_445 45.31(9) no
O Y Ca 70_657 29_445 87.67(8) no
O Y Ca 46_454 29_445 92.33(8) no
Ca Y Ca 82_465 29_445 113.6 no
Ca Y Ca 10_646 29_445 66.4 no
Ca Y Ca 26_554 29_445 66.4 no
O Y Ca 63_657 53_666 42.93(8) no
O Y Ca 39_454 53_666 137.07(9) no
O Y Ca 68_657 53_666 45.31(9) no
O Y Ca 44_454 53_666 134.69(9) no
O Y Ca 70_657 53_666 92.33(8) no
O Y Ca 46_454 53_666 87.67(8) no
Ca Y Ca 82_465 53_666 66.4 no
Ca Y Ca 10_646 53_666 113.6 no
Ca Y Ca 26_554 53_666 113.6 no
Ca Y Ca 29_445 53_666 180.0 no
O Y Ca 63_657 50_557 92.33(8) no
O Y Ca 39_454 50_557 87.67(8) no
O Y Ca 68_657 50_557 42.93(8) no
O Y Ca 44_454 50_557 137.07(8) no
O Y Ca 70_657 50_557 45.31(9) no
O Y Ca 46_454 50_557 134.69(9) no
Ca Y Ca 82_465 50_557 66.4 no
Ca Y Ca 10_646 50_557 113.6 no
Ca Y Ca 26_554 50_557 180.0 no
Ca Y Ca 29_445 50_557 113.6 no
Ca Y Ca 53_666 50_557 66.4 no
O Ge O 68_657 . 114.44(12) no
O Ge O 68_657 89_665 99.9(2) no
O Ge O . 89_665 114.44(12) no
O Ge O 68_657 28_456 114.44(12) no
O Ge O . 28_456 99.9(2) no
O Ge O 89_665 28_456 114.44(12) no
O Ge Ca 68_657 50_557 49.96(11) no
O Ge Ca . 50_557 130.04(11) no
O Ge Ca 89_665 50_557 49.96(11) no
O Ge Ca 28_456 50_557 130.04(11) no
O Ge Ca 68_657 . 130.04(11) no
O Ge Ca . . 49.96(11) no
O Ge Ca 89_665 . 130.04(11) no
O Ge Ca 28_456 . 49.96(11) no
Ca Ge Ca 50_557 . 180.0 no
O Ca O 43 18_645 66.44(15) no
O Ca O 43 28_456 166.33(15) no
O Ca O 18_645 28_456 115.35(16) no
O Ca O 43 . 115.35(15) no
O Ca O 18_645 . 166.33(15) no
O Ca O 28_456 . 66.44(15) no
O Ca O 43 5 69.48(12) no
O Ca O 18_645 5 92.88(9) no
O Ca O 28_456 5 122.94(6) no
O Ca O . 5 75.91(14) no
O Ca O 43 23_645 122.94(6) no
O Ca O 18_645 23_645 75.91(14) no
O Ca O 28_456 23_645 69.48(12) no
O Ca O . 23_645 92.88(9) no
O Ca O 5 23_645 71.42(15) no
O Ca O 43 30_456 92.88(9) no
O Ca O 18_645 30_456 69.48(12) no
O Ca O 28_456 30_456 75.91(14) no
O Ca O . 30_456 122.94(6) no
O Ca O 5 30_456 159.32(14) no
O Ca O 23_645 30_456 112.52(14) no
O Ca O 43 48 75.91(14) no
O Ca O 18_645 48 122.94(6) no
O Ca O 28_456 48 92.88(9) no
O Ca O . 48 69.48(12) no
O Ca O 5 48 112.52(14) no
O Ca O 23_645 48 159.32(14) no
O Ca O 30_456 48 71.42(14) no
O Ca Ge 43 50_657 33.22(8) no
O Ca Ge 18_645 50_657 33.22(8) no
O Ca Ge 28_456 50_657 146.78(8) no
O Ca Ge . 50_657 146.78(8) no
O Ca Ge 5 50_657 79.66(7) no
O Ca Ge 23_645 50_657 100.34(7) no
O Ca Ge 30_456 50_657 79.66(7) no
O Ca Ge 48 50_657 100.34(7) no
O Ca Ge 43 . 146.78(8) no
O Ca Ge 18_645 . 146.78(8) no
O Ca Ge 28_456 . 33.22(8) no
O Ca Ge . . 33.22(8) no
O Ca Ge 5 . 100.34(7) no
O Ca Ge 23_645 . 79.66(7) no
O Ca Ge 30_456 . 100.34(7) no
O Ca Ge 48 . 79.66(7) no
Ge Ca Ge 50_657 . 180.0 no
O Ca Y 43 40_544 96.39(8) no
O Ca Y 18_645 40_544 129.57(8) no
O Ca Y 28_456 40_544 92.25(7) no
O Ca Y . 40_544 38.04(7) no
O Ca Y 5 40_544 38.32(7) no
O Ca Y 23_645 40_544 75.97(7) no
O Ca Y 30_456 40_544 160.92(7) no
O Ca Y 48 40_544 94.70(7) no
Ge Ca Y 50_657 40_544 116.6 no
Ge Ca Y . 40_544 63.4 no
O Ca Y 43 3_656 38.04(7) no
O Ca Y 18_645 3_656 92.25(7) no
O Ca Y 28_456 3_656 129.57(8) no
O Ca Y . 3_656 96.39(8) no
O Ca Y 5 3_656 94.70(7) no
O Ca Y 23_645 3_656 160.92(7) no
O Ca Y 30_456 3_656 75.97(7) no
O Ca Y 48 3_656 38.32(7) no
Ge Ca Y 50_657 3_656 63.4 no
Ge Ca Y . 3_656 116.6 no
Y Ca Y 40_544 3_656 101.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O Ge . 1.766(3) no
O Y 40_544 2.233(3) no
O Ca . 2.469(3) no
O Ca 9 2.561(3) no
Y O 63_657 2.233(3) n
Y O 39_454 2.233(3) n
Y O 68_657 2.233(3) n
Y O 44_454 2.233(3) n
Y O 70_657 2.233(3) n
Y O 46_454 2.233(3) n
Y Ca 82_465 3.5794(2) no
Y Ca 10_646 3.5794(2) no
Y Ca 26_554 3.5794(2) no
Y Ca 29_445 3.5794(2) no
Y Ca 53_666 3.5794(2) no
Y Ca 50_557 3.5794(2) no
Ge O 68_657 1.766(3) n
Ge O 89_665 1.766(3) n
Ge O 28_456 1.766(3) n
Ge Ca 50_557 3.2015(2) no
Ge Ca . 3.2015(2) no
Ca O 43 2.469(3) n
Ca O 18_645 2.469(3) n
Ca O 28_456 2.469(3) n
Ca O 5 2.561(3) n
Ca O 23_645 2.561(3) n
Ca O 30_456 2.561(3) n
Ca O 48 2.561(3) n
Ca Ge 50_657 3.2015(2) no
Ca Y 40_544 3.5794(2) no
Ca Y 3_656 3.5794(2) no