#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/06/2100674.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_2100674
loop_
_publ_author_name
'Santamaría-Pérez, David'
'Haines, Julien'
'Amador, Ulises'
'Morán, Emilio'
'Vegas, Angel'
_publ_section_title
;
 Structural characterization of a new high-pressure phase of GaAsO₄
;
_journal_coeditor_code           AV5074
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1019
_journal_page_last               1024
_journal_paper_doi               10.1107/S0108768106039760
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'Ga As O4'
_chemical_formula_sum            'As Ga O4'
_chemical_formula_weight         208.64
_chemical_name_common            'Gallium Arseniate'
_chemical_name_systematic        ' ?'
_space_group_IT_number           143
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            4.5
_cell_length_a                   8.2033195(4)
_cell_length_b                   8.2033195(4)
_cell_length_c                   4.3941092(10)
_cell_measurement_temperature    273
_cell_volume                     256.08299(6)
_computing_data_collection       'Bruker AXS software'
_computing_molecular_graphics    Diamond
_computing_publication_material  FULLPROF
_computing_structure_refinement  FULLPROF
_computing_structure_solution    Endeavour
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       Bragg-Brentano
_diffrn_radiation_monochromator  Ge
_diffrn_radiation_type           'Cu K\a'
_exptl_absorpt_coefficient_mu    33.6
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    6.087
_exptl_crystal_size_max          30
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_ls_number_parameters     48
_refine_ls_number_reflns         724
_refine_ls_number_restraints     0
_refine_ls_structure_factor_coef 'raw data'
_refine_ls_weighting_details     'w = 1/sigma'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            av5074.cif
_cod_data_source_block           Fase_GaAsO4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/sigma' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/sigma'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        256.083(5)
_cod_original_formula_sum        'Ga As O4'
_cod_database_code               2100674
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
loop_
_atom_site_type_symbol
_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_occupancy
As AS1 0.00000 0.00000 0.48368 0.020(2) Uiso 1.00000
Ge GE2 0.3610(6) 0.0267(6) 0.505(3) 0.0158(5) Uiso 1.00000
Ga GA3 0.3082(6) 0.3422(11) 0.998(4) 0.0395(10) Uiso 1.00000
As AS4 0.33330 0.66670 0.528(3) 0.054(4) Uiso 1.00000
As AS5 0.66670 0.33330 1.010(4) 0.0101(11) Uiso 1.00000
O O1 0.451(4) 0.229(7) 0.247(6) 0.0202(13) Uiso 1.00000
O O2 0.558(6) 0.112(4) 0.792(6) 0.0202(13) Uiso 1.00000
O O3 0.133(3) 0.552(4) 0.299(5) 0.0202(13) Uiso 1.00000
O O4 0.066(3) 0.182(3) 0.305(4) 0.0202(13) Uiso 1.00000
O O5 0.197(4) 0.438(3) 0.787(4) 0.0202(13) Uiso 1.00000
O O6 0.236(3) 0.134(3) 0.742(5) 0.0202(13) Uiso 1.00000
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As -1.01100 1.00600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
Ge -1.16300 0.88600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
Ga -1.35400 0.77700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
O 0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
