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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1009004.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_1009004
_chemical_name_systematic          'Gallium arsenate(V)'
_chemical_formula_structural       'Ga (As O4)'
_chemical_formula_sum              'As Ga O4'
_publ_section_title
;
Neutron and x-ray structure refinements between 15 and 1083 K of
piezoelectric gallium arsenate, Ga As O4: temperature and pressure
behavior compared with other $-alpha-quartz materials
;
loop_
_publ_author_name
  'Philippot, E'
  'Armand, P'
  'Yot, P'
  'Cambon, O'
  'Goiffon, A'
  'McIntyre, G J'
  'Bordet, P'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    146
_journal_year                      1999
_journal_page_first                114
_journal_page_last                 123
_cell_length_a                     5.011(1)
_cell_length_b                     5.011(1)
_cell_length_c                     11.388(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       247.6
_cell_formula_units_Z              3
_symmetry_space_group_name_H-M     'P 31 2 1'
_symmetry_Int_Tables_number        152
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,1/3+z'
  'y-x,-x,2/3+z'
  'y,x,-z'
  '-x,y-x,1/3-z'
  'x-y,-y,2/3-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ga3+   3.000
  As5+   5.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ga1   Ga3+   3 a 0.4521(3) 0. 0.3333 1.  0 d
  As1   As5+   3 b 0.4505(3) 0. 0.8333 1.  0 d
  O1    O2-    6 c 0.400(1) 0.317(1) 0.3842(3) 1.  0 d
  O2    O2-    6 c 0.400(1) 0.291(1) 0.8725(4) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ga1   0.014(6) 0. 0. 0.013(8) -0.0017(5) 0.013(6)
  As1   0.0150(6) .0(40) 0. 0.0112(8) 0.0002(4) 0.0109(5)
  O1    0.030(4) 0.023(3) 0.007(2) 0.026(4) 0.006(2) 0.019(2)
  O2    0.030(4) 0.019(3) -0.007(2) 0.020(3) -0.009(2) 0.021(2)
_refine_ls_R_factor_all            0.042