#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/30/2003068.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_2003068
loop_
_publ_author_name
'Nakatsuka, A.'
'Yoshiasa, A.'
'Yamanaka, T.'
_publ_section_title
;
 Cation distribution and crystal chemistry of
 Y₃Al~5{-~x}GaₓO₁₂ (0 {łeq} x {łeq} 5)
 garnet solid solutions
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              266
_journal_page_last               272
_journal_paper_doi               10.1107/S0108768198012567
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'Al3 Ga2 O12 Y3'
_chemical_formula_weight         679.089
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   12.0926(9)
_cell_length_b                   12.0926(9)
_cell_length_c                   12.0926(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      22.5
_cell_volume                     1768.3(2)
_diffrn_measurement_device       'Rigaku AFC-6'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_number            3359
_diffrn_reflns_theta_max         60
_exptl_absorpt_coefficient_mu    26.85
_exptl_absorpt_correction_type   sphere
_exptl_crystal_density_diffrn    5.10
_exptl_crystal_description       sphere
_exptl_crystal_F_000             2512
_exptl_crystal_size_rad          0.105
_refine_ls_number_reflns         144
_refine_ls_R_factor_obs          0.018
_refine_ls_weighting_details     'w = 1/σ²(Fₒ)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.017
_reflns_number_observed          144
_reflns_observed_criterion       |F~o~|>3\s(|F~o~|)
_cod_data_source_file            oh0057.cif
_cod_data_source_block           x=2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'spherical' was replaced
with 'sphere' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1768.3(4)
_cod_original_sg_symbol_Hall     '-I 4bd 2ab 3'
_cod_database_code               2003068
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-z,-x,-y
1/2-z,1/2+x,y
1/2+z,x,1/2-y
z,1/2-x,1/2+y
-y,-z,-x
y,1/2-z,1/2+x
1/2-y,1/2+z,x
1/2+y,z,1/2-x
1/4-y,3/4-x,3/4+z
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-x,3/4-z,3/4+y
3/4+x,1/4-z,3/4-y
1/4+x,1/4+z,1/4+y
3/4-x,3/4+z,1/4-y
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4+z,1/4+y,1/4+x
-x,-y,-z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
z,x,y
1/2+z,1/2-x,-y
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
y,z,x
-y,1/2+z,1/2-x
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
3/4+y,1/4+x,1/4-z
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+x,1/4+z,1/4-y
1/4-x,3/4+z,1/4+y
3/4-x,3/4-z,3/4-y
1/4+x,1/4-z,3/4+y
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
3/4-z,3/4-y,3/4-x
1/2+x,1/2+y,1/2+z
x,1/2+y,-z
1/2+x,-y,z
-x,y,1/2+z
1/2-z,1/2-x,1/2-y
-z,x,1/2+y
z,1/2+x,-y
1/2+z,-x,y
1/2-y,1/2-z,1/2-x
1/2+y,-z,x
-y,z,1/2+x
y,1/2+z,-x
3/4-y,1/4-x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-x,1/4-z,1/4+y
1/4+x,3/4-z,1/4-y
3/4+x,3/4+z,3/4+y
1/4-x,1/4+z,3/4-y
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4+z,3/4+y,3/4+x
1/2-x,1/2-y,1/2-z
-x,1/2-y,z
1/2-x,y,-z
x,-y,1/2-z
1/2+z,1/2+x,1/2+y
z,-x,1/2-y
-z,1/2-x,y
1/2-z,x,-y
1/2+y,1/2+z,1/2+x
1/2-y,z,-x
y,-z,1/2-x
-y,1/2-z,x
1/4+y,3/4+x,3/4-z
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+x,3/4+z,3/4-y
3/4-x,1/4+z,3/4+y
1/4-x,1/4-z,1/4-y
3/4+x,3/4-z,1/4+y
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/4-z,1/4-y,1/4-x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y 0.125 0.0 0.25 1.0
Al1 0.0 0.0 0.0 0.802
Ga1 0.0 0.0 0.0 0.198(8)
Al2 0.375 0.0 0.25 0.465
Ga2 0.375 0.0 0.25 0.535
O -0.0299(4) 0.0527(4) 0.1498(4) 1.0
