#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/80/1518030.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_1518030 loop_ _publ_author_name 'Goiffon, Aline' 'Bayle, Gisele' 'Astier, Rene' 'Jumas, Jean-Claude' 'Maurin, Maurice' 'Philippot, Etienne' _publ_section_title ; Cristallochimie des phases GaPO4, AlAsO4 et GaAsO4. Etude comparee des structures de type quartz alpha ; _journal_name_full 'Revue de Chimie Minerale' _journal_page_first 338 _journal_page_last 350 _journal_volume 20 _journal_year 1983 _chemical_formula_sum 'Al As O4' _chemical_formula_weight 165.90 _space_group_IT_number 152 _symmetry_cell_setting trigonal _symmetry_Int_Tables_number 152 _symmetry_space_group_name_Hall 'P 31 2"' _symmetry_space_group_name_H-M 'P 31 2 1' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 5.022(1) _cell_length_b 5.022(1) _cell_length_c 11.215(4) _cell_volume 244.95(11) _diffrn_ambient_temperature 173 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 10.507 _exptl_crystal_density_diffrn 3.374 _exptl_crystal_F_000 234 _refine_ls_number_reflns 516 _refine_ls_R_factor_gt 0.012 _cod_data_source_file RCM-1983-20-338-350-AlAsO4-173.cif _cod_data_source_block AlAsO4-173 _cod_original_cell_volume 244.95(15) _cod_database_code 1518030 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,1/3+z 3 -x+y,-x,2/3+z 4 y,x,-z 5 -x,-x+y,1/3-z 6 x-y,-y,2/3-z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 As 0.0053(1) 0.0040(1) 0.0053(1) -0.0004(1) -0.0002 0.0020 Al 0.0061(3) 0.0052(3) 0.0064(1) 0.0000(2) 0.0000 0.0026 O1 0.0138(5) 0.0099(4) 0.0104(4) -0.0037(2) -0.0032(1) 0.0078(4) O2 0.0137(5) 0.0091(4) 0.0109(4) -0.0034(2) -0.0032(2) 0.0076(4) loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv As As Uani 0.45625(4) 0.00000 0.83333 1.000 0.0050(1) Al Al Uani 0.45766(13) 0.00000 0.33333 1.000 0.0060(2) O1 O Uani 0.4070(3) 0.2980(2) 0.3861(8) 1.000 0.0105(3) O2 O Uani 0.4043(3) 0.2860(2) 0.88028(8) 1.000 0.0104(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al Al 0.0645 0.0514 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 ' 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 As O2 111.59(7) 2_655 . yes O1 As O2 107.97(19) 5_656 . yes O2 As O2 108.13(8) . 6_556 yes O1 As O1 109.6(2) 2_655 5_656 yes O1 As O2 107.95(19) 2_655 6_556 yes O1 As O2 111.59(7) 5_656 6_556 yes O1 Al O2 111.6(2) . 2_654 yes O1 Al O2 106.5(3) . 5_656 yes O1 Al O1 109.72(13) . 6_555 yes O2 Al O2 110.89(8) 2_654 5_656 yes O1 Al O2 106.5(3) 6_555 2_654 yes O1 Al O2 111.6(2) 6_555 5_656 yes As O1 Al 135.5(3) 3_664 . yes As O2 Al 134.60(9) . 3_665 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag As O2 1.6682(13) . yes As O1 1.667(7) 2_655 yes As O1 1.667(7) 5_656 yes As O2 1.6682(15) 6_556 yes Al O1 1.742(3) . yes Al O2 1.7459(14) 2_654 yes Al O2 1.7459(15) 5_656 yes Al O1 1.742(3) 6_555 yes