#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010490.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_2010490
_journal_name_full  'Acta Crystallographica'
_journal_year  1995
_journal_volume  C51
_journal_page_first  179
_journal_page_last  181
_publ_section_title
;
KAlAs~2~O~7~
;
loop_
_publ_author_name
  'Boughzala, Habib'
  'Jouini, Tahar'
_chemical_formula_moiety  'K Al As2 O7'
_chemical_formula_sum  'Al As2 K O7'
_chemical_formula_structural  'K Al (As2 O7)'
_chemical_formula_weight  327.92
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  6.192(4)
_cell_length_b  6.297(3)
_cell_length_c  8.1060(10)
_cell_angle_alpha  96.600(8)
_cell_angle_beta  104.517(8)
_cell_angle_gamma  102.864(7)
_cell_volume  293.4(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.712
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0331
_refine_ls_wR_factor_obs  0.0879
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  As1 0.48649(9) 0.24567(9) 0.33563(7) 0.0069(3) Uani d . 1 . As
  As2 0.82650(9) 0.53194(9) 0.18966(7) 0.0070(3) Uani d . 1 . As
  K1 0 0 0. 0.0382(7) Uani d S 1 . K
  K2 0 0 0.5000 0.0460(8) Uani d S 1 . K
  Al1 0.3752(3) 0.6911(3) 0.2262(2) 0.0039(4) Uani d . 1 . Al
  O1 0.4218(7) -0.0059(7) 0.2210(6) 0.0132(9) Uani d . 1 . O
  O2 0.4569(7) 0.2484(7) 0.5329(5) 0.0121(9) Uani d . 1 . O
  O3 0.3179(7) 0.3807(7) 0.2200(5) 0.0112(9) Uani d . 1 . O
  O4 0.7743(7) 0.3726(7) 0.3477(5) 0.0112(9) Uani d . 1 . O
  O5 0.7847(7) 0.3495(7) 0.0129(5) 0.0120(9) Uani d . 1 . O
  O6 0.6607(7) 0.7086(7) 0.1776(6) 0.0109(9) Uani d . 1 . O
  O7 1.0944(7) 0.6892(7) 0.2787(5) 0.0096(9) Uani d . 1 . O
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
  As1 0.0042(4) 0.0099(4) 0.0082(4) 0.0038(2) 0.0026(2) 0.0030(2)
  As2 0.0029(4) 0.0110(4) 0.0091(4) 0.0039(2) 0.0031(2) 0.0026(2)
  K1 0.0316(13) 0.0190(12) 0.045(2) 0.0080(10) -0.0220(11) 0.0016(10)
  K2 0.0273(14) 0.044(2) 0.058(2) -0.0036(12) 0.0236(13) -0.0218(14)
  Al1 0.0001(7) 0.0079(8) 0.0052(8) 0.0033(6) 0.0013(6) 0.0017(6)
  O1 0.015(2) 0.012(2) 0.017(2) 0.007(2) 0.007(2) 0.005(2)
  O2 0.008(2) 0.019(2) 0.010(2) 0.004(2) 0.003(2) 0.004(2)
  O3 0.007(2) 0.011(2) 0.015(2) 0.006(2) 0.000(2) 0.003(2)
  O4 0.004(2) 0.016(2) 0.015(2) 0.004(2) 0.003(2) 0.008(2)
  O5 0.009(2) 0.018(2) 0.011(2) 0.008(2) 0.003(2) 0.002(2)
  O6 0.008(2) 0.012(2) 0.017(2) 0.006(2) 0.007(2) 0.005(2)
  O7 0.006(2) 0.014(2) 0.010(2) 0.004(2) 0.003(2) 0.000(2)
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
  As1 O1 . 1.651(4) yes
  As1 O2 . 1.653(4) yes
  As1 O3 . 1.667(4) yes
  As1 O4 . 1.756(4) yes
  As1 K1 . 3.4232(13) no
  As1 K2 . 3.695(2) no
  As1 K2 1_655 3.850(2) no
  As2 O5 . 1.656(4) yes
  As2 O7 . 1.661(4) yes
  As2 O6 . 1.669(4) yes
  As2 O4 . 1.764(4) yes
  As2 K2 1_665 3.4206(12) no
  As2 K1 1_665 3.5588(13) no
  K1 O1 . 2.783(4) yes
  K1 O1 2 2.783(4) yes
  K1 O3 2 2.821(4) yes
  K1 O3 . 2.821(4) yes
  K1 O5 2_655 2.820(4) yes
  K1 O5 1_455 2.820(4) yes
  K1 O7 1_445 3.184(4) yes
  K1 O7 2_665 3.184(4) yes
  K1 O6 1_445 3.203(4) yes
  K1 O6 2_665 3.203(4) yes
  K1 As1 2 3.4232(13) no
  K2 O7 1_445 2.760(4) yes
  K2 O7 2_666 2.760(4) yes
  K2 O2 2_556 2.842(4) yes
  K2 O2 . 2.842(4) yes
  K2 O6 1_445 3.007(4) yes
  K2 O6 2_666 3.007(4) yes
  K2 O4 2_656 3.201(4) yes
  K2 O4 1_455 3.201(4) yes
  K2 As2 1_445 3.4206(12) no
  K2 As2 2_666 3.4206(12) no
  K2 As1 2_556 3.695(2) no
  Al1 O1 1_565 1.872(5) yes
  Al1 O6 . 1.888(5) yes
  Al1 O7 1_455 1.889(4) yes
  Al1 O3 . 1.900(4) yes
  Al1 O5 2_665 1.901(4) yes
  Al1 O2 2_666 1.917(4) yes
  Al1 K1 1_565 3.638(2) no
  Al1 K2 1_665 3.877(2) no
  O1 Al1 1_545 1.872(5) no
  O2 Al1 2_666 1.917(4) no
  O4 K2 1_655 3.201(4) no
  O5 Al1 2_665 1.901(4) no
  O5 K1 1_655 2.820(4) no
  O6 K2 1_665 3.007(4) no
  O6 K1 1_665 3.203(4) no
  O7 Al1 1_655 1.889(4) no
  O7 K2 1_665 2.760(4) no
  O7 K1 1_665 3.184(4) no