#------------------------------------------------------------------------------
#$Date: 2008-02-01 20:27:48 +0200 (Fri, 01 Feb 2008) $
#$Revision: 78 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/4000091.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_4000091
_journal_name_full 'Chemistry of Materials'
_journal_year    2001
_chemical_formula_sum             'As Ti Zr'
_chemical_formula_weight          214.04
_symmetry_cell_setting            1
_symmetry_space_group_name_H-M    'I 4/m m m'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z'
 '-y, x, z'
 'y, -x, z'
 '-x, y, -z'
 'x, -y, -z'
 'y, x, -z'
 '-y, -x, -z'
 'x+1/2, y+1/2, z+1/2'
 '-x+1/2, -y+1/2, z+1/2'
 '-y+1/2, x+1/2, z+1/2'
 'y+1/2, -x+1/2, z+1/2'
 '-x+1/2, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z+1/2'
 'y+1/2, x+1/2, -z+1/2'
 '-y+1/2, -x+1/2, -z+1/2'
 '-x, -y, -z'
 'x, y, -z'
 'y, -x, -z'
 '-y, x, -z'
 'x, -y, z'
 '-x, y, z'
 '-y, -x, z'
 'y, x, z'
 '-x+1/2, -y+1/2, -z+1/2'
 'x+1/2, y+1/2, -z+1/2'
 'y+1/2, -x+1/2, -z+1/2'
 '-y+1/2, x+1/2, -z+1/2'
 'x+1/2, -y+1/2, z+1/2'
 '-x+1/2, y+1/2, z+1/2'
 '-y+1/2, -x+1/2, z+1/2'
 'y+1/2, x+1/2, z+1/2'
_cell_length_a                    3.7928(6)
_cell_length_b                    3.7928(6)
_cell_length_c                    14.802(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      212.94(7)
_cell_formula_units_Z             4
_cell_measurement_temperature     295(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
_exptl_crystal_description        'prismatic shaped'
_exptl_crystal_colour             'metallic lustre'
_exptl_crystal_size_max           0.05
_exptl_crystal_size_mid           0.04
_exptl_crystal_size_min           0.03
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     6.677
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              380
_exptl_absorpt_coefficient_mu     23.575
_exptl_absorpt_correction_type    sadabs
_exptl_absorpt_correction_T_min   0.51
_exptl_absorpt_correction_T_max   1.00
_diffrn_ambient_temperature       295(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        'SMART Apex (Bruker)'
_diffrn_measurement_method        ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             571
_diffrn_reflns_av_R_equivalents   0.0322
_diffrn_reflns_av_sigmaI/netI     0.0185
_diffrn_reflns_limit_h_min        -6
_diffrn_reflns_limit_h_max        6
_diffrn_reflns_limit_k_min        -4
_diffrn_reflns_limit_k_max        3
_diffrn_reflns_limit_l_min        -5
_diffrn_reflns_limit_l_max        23
_diffrn_reflns_theta_min          2.75
_diffrn_reflns_theta_max          34.78
_reflns_number_total              172
_reflns_number_observed           168
_reflns_observed_criterion        >2sigma(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
 'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0056(23)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          172
_refine_ls_number_parameters      11
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0407
_refine_ls_R_factor_obs           0.0406
_refine_ls_wR_factor_all          0.0981
_refine_ls_wR_factor_obs          0.0980
_refine_ls_goodness_of_fit_all    1.479
_refine_ls_goodness_of_fit_obs    1.497
_refine_ls_restrained_S_all       1.479
_refine_ls_restrained_S_obs       1.497
_refine_ls_shift/esd_max          0.000
_refine_ls_shift/esd_mean         0.000
loop_
 _atom_site_label
 _atom_site_type_symbol
 _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_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
Zr Zr 0.0000 0.0000 0.32097(6) 0.0059(3) Uani 1 d S .
Ti Ti 0.0000 0.5000 0.0000 0.0073(4) Uani 1 d S .
As As 0.0000 0.0000 0.13029(7) 0.0061(3) Uani 1 d S .
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
Zr 0.0063(4) 0.0063(4) 0.0053(5) 0.000 0.000 0.000
Ti 0.0092(7) 0.0075(7) 0.0051(7) 0.000 0.000 0.000
As 0.0062(4) 0.0062(4) 0.0060(5) 0.000 0.000 0.000