#------------------------------------------------------------------------------
#$Date: 2017-01-10 18:29:56 +0200 (Tue, 10 Jan 2017) $
#$Revision: 190344 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/36/2103618.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_2103618
loop_
_publ_author_name
'Arakcheeva, Alla'
'Chapuis, Gervais'
'Grinevitch, Vladimir'
'Shamray, Vladimir'
_publ_section_title
;
 A novel perovskite-like Ta-bronze KTa1+zO₃: preparation,
 stoichiometry, conductivity and crystal structure studies
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              157
_journal_page_last               162
_journal_paper_doi               10.1107/S0108768100018917
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'K0.934 O2.94 Ta'
_chemical_formula_weight         264.5
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            1
_cell_length_a                   4.0050(4)
_cell_length_b                   4.0050(4)
_cell_length_c                   4.0050(4)
_cell_measurement_pressure       '1 atm'
_cell_measurement_reflns_used    3320
_cell_measurement_temperature    295
_cell_measurement_theta_max      71.04
_cell_measurement_theta_min      5.08
_cell_volume                     64.240(11)
_diffrn_measurement_device       KUMA/Oxford
_diffrn_measurement_device_type  KM4
_diffrn_measurement_method       CCD
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0252
_diffrn_reflns_av_sigmaI/netI    .0061
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3320
_diffrn_reflns_theta_max         71.33
_diffrn_reflns_theta_min         5.09
_exptl_absorpt_coefficient_mu    43.966
_exptl_absorpt_correction_T_max  .770
_exptl_absorpt_correction_T_min  .290
_exptl_absorpt_correction_type   'Gaussian integration'
_exptl_crystal_colour            'Black metallic'
_exptl_crystal_density_diffrn    6.835
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Box
_exptl_crystal_F_000             113
_exptl_crystal_size_max          .054
_exptl_crystal_size_mid          .050
_exptl_crystal_size_min          .030
_refine_diff_density_max         .82
_refine_diff_density_min         -.86
_refine_ls_extinction_coef       .014922
_refine_ls_extinction_method     'B-C type 1 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   3.05
_refine_ls_goodness_of_fit_ref   3.05
_refine_ls_number_parameters     16
_refine_ls_number_reflns         148
_refine_ls_R_factor_all          .0094
_refine_ls_R_factor_gt           .0094
_refine_ls_shift/su_max          .0139
_refine_ls_shift/su_mean         .0073
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/σ²(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .0060
_reflns_number_observed          148
_reflns_number_total             148
_reflns_observed_criterion       3
_cod_data_source_file            os0066.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Moving the _atom_site_adp_type, _atom_site_occupancy and
 _atom_site_type_symbol data items into the main _atom_site
 loop.

 Antanas Vaitkus,
 2017-01-10

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P m-3m'
_cod_original_formula_sum        'K0.934 O2.94 Ta1'
_cod_database_code               2103618
_cod_database_fobs_code          2103618
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x,z
3 x,-y,-z
4 z,x,y
5 -x,-y,z
6 y,x,-z
7 -x,z,y
8 y,-x,z
9 -x,y,-z
10 -z,-x,y
11 -y,-x,-z
12 x,-z,y
13 z,-x,-y
14 x,z,-y
15 -z,x,-y
16 -x,-z,-y
17 z,-y,x
18 y,z,x
19 -z,y,x
20 -y,-z,x
21 z,y,-x
22 -y,z,-x
23 -z,-y,-x
24 y,-z,-x
25 -x,-y,-z
26 y,-x,-z
27 -x,y,z
28 -z,-x,-y
29 x,y,-z
30 -y,-x,z
31 x,-z,-y
32 -y,x,-z
33 x,-y,z
34 z,x,-y
35 y,x,z
36 -x,z,-y
37 -z,x,y
38 -x,-z,y
39 z,-x,y
40 x,z,y
41 -z,y,-x
42 -y,-z,-x
43 z,-y,-x
44 y,z,-x
45 -z,-y,x
46 y,-z,x
47 z,y,x
48 -y,z,x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_adp_type
Ta Ta 0 0 0 .00650(10) 1.0 Uani
K K .5 .5 .5 .0042(2) .9590(10) Uani
O O .5150(10) 0 0 .00543(13) .493(8) Uani
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
_atom_site_aniso_type_symbol
Ta .00650(10) .00650(10) .00650(10) 0 0 0 Ta
K .004208 .0042(2) .0042(2) 0 0 0 K
O .0006(2) .0078(2) .0078(2) 0 0 0 O
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K .201 .249 International_Tables_Vol_C
Ta -.705 6.523 International_Tables_Vol_C
O .011 .006 International_Tables_Vol_C
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ta O 1_455 1.944
Ta O . 2.061
Ta O 25_555 2.061
Ta O 25_655 1.944
Ta O 2_545 1.944
Ta O 2_555 2.061
Ta O 26_555 2.061
Ta O 26_565 1.944
Ta O 17_554 1.944
Ta O 17_555 2.061
Ta O 41_555 2.061
Ta O 41_556 1.944
K O . 2.8326
K O 1_556 2.8326
K O 1_565 2.8326
K O 1_566 2.8326
K O 25_655 2.8326
K O 25_656 2.8326
K O 25_665 2.8326
K O 25_666 2.8326
K O 2_555 2.8326
K O 2_556 2.8326
K O 2_655 2.8326
K O 2_656 2.8326
K O 26_565 2.8326
K O 26_566 2.8326
K O 26_665 2.8326
K O 26_666 2.8326
K O 17_555 2.8326
K O 17_565 2.8326
K O 17_655 2.8326
K O 17_665 2.8326
K O 41_556 2.8326
K O 41_566 2.8326
K O 41_656 2.8326
K O 41_666 2.8326
O Ta . 2.061
O Ta 1_655 1.944
O K 1_544 2.8326
O K 1_545 2.8326
O K 1_554 2.8326
O K . 2.8326
O O 25_655 .117
O O 2_545 2.8332
O O 2_555 2.9147
O O 2_645 2.7492
O O 2_655 2.8332
O O 26_555 2.9147
O O 26_565 2.8332
O O 26_655 2.8332
O O 26_665 2.7492
O O 17_554 2.8332
O O 17_555 2.9147
O O 17_654 2.7492
O O 17_655 2.8332
O O 41_555 2.9147
O O 41_556 2.8332
O O 41_655 2.8332
O O 41_656 2.7492
