#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2009001.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_2009001
loop_
_publ_author_name
'David L\'evy'
'Jacques Barbier'
_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_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
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I a -3 d'
_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_temperature    299(2)
_cell_volume                     2100.1(2)
_diffrn_ambient_temperature      299(2)
_exptl_crystal_density_diffrn    4.478
_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 2.4.1 from 2010-06-29 (14 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2009001
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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O -.0363(2) 0.1567(3) 0.1609(3) .0073(8) Uani d . 1 . . O
Y 0 0 0 .0075(4) Uani d S 1 . . Y
Ge 0 0.25 0.375 .0049(4) Uani d S 1 . . Ge
Ca 0 0.25 0.125 .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 .0066(17) .0081(17) .0072(17) -.0011(13) .0011(14) -.0013(13)
Y .0075(4) .0075(4) .0075(4) .0003(2) -.0003(2) .0003(2)
Ge .0053(4) .0053(4) .0042(6) 0 0 0
Ca .0076(6) .0076(6) .0038(9) 0 0 .0018(7)
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