#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/54/2005478.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_2005478
loop_
_publ_author_name
'Wu, E. J.'
'Pell, M. A.'
'Ibers, J. A.'
_publ_section_title
;
 CsAg~0.64~Mn~1.18~Te₂
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2384
_journal_page_last               2385
_journal_paper_doi               10.1107/S0108270196006294
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Ag0.64 Cs Mn1.18 Te2'
_chemical_formula_weight         521.968
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_type_scat_source
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.520(2)
_cell_length_b                   4.520(2)
_cell_length_c                   15.484(8)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      18.5
_cell_volume                     316.3(3)
_computing_cell_refinement       'local program'
_computing_data_collection       'local program'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick 1994)'
_computing_publication_material  'SHELXTL/PC (Sheldrick 1994)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'Initial parameters from CsLiMnS₂'
_diffrn_measurement_device       Picker
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2621
_diffrn_reflns_theta_max         34.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    18.88
_exptl_absorpt_correction_T_max  0.226
_exptl_absorpt_correction_T_min  0.037
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.469
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.431
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.078
_refine_diff_density_max         3.75
_refine_diff_density_min         -4.15
_refine_ls_extinction_coef       0.010(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_obs   2.392
_refine_ls_number_parameters     11
_refine_ls_number_reflns         245
_refine_ls_R_factor_obs          0.0308
_refine_ls_shift/esd_max         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(Fo²) + (0.04Fo²)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1182
_reflns_number_observed          243
_reflns_number_total             245
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            br1142.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(Fo^2^) +
(0.04Fo^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo^2^) + (0.04Fo^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'I 4/m m m '
_cod_original_formula_sum        'Cs Ag0.64 Mn1.18 Te2'
_cod_database_code               2005478
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'
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
Cs1 0.0172(4) 0.0172(4) 0.0184(5) 0.000 0.000 0.000
Mn1 0.0143(4) 0.0143(4) 0.0166(6) 0.000 0.000 0.000
Ag1 0.0143(4) 0.0143(4) 0.0166(6) 0.000 0.000 0.000
Te1 0.0163(4) 0.0163(4) 0.0138(4) 0.000 0.000 0.000
loop_
_atom_site_label
_atom_site_occupancy
_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_type_symbol
Cs1 1.00 0.0000 0.0000 0.0000 0.0176(4) Uani d SP Cs
Ag1 0.320(8) 0.0000 0.5000 0.2500 0.0151(4) Uani d SP Ag
Mn1 0.590(5) 0.0000 0.5000 0.2500 0.0151(4) Uani d SP Mn
Te1 1.00 0.0000 0.0000 0.35612(4) 0.0154(4) Uani d SP Te
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Te1 Cs1 Te1 9_444 25 180.0 no
Te1 Cs1 Te1 9_444 9_554 110.24(4) no
Te1 Cs1 Te1 25 9_554 69.76(4) no
Te1 Cs1 Te1 9_444 9_454 70.91(2) no
Te1 Cs1 Te1 25 9_454 109.09(2) no
Te1 Cs1 M 9_444 . 141.842(12) no
Te1 Cs1 M 25 . 38.158(12) no
Te1 Cs1 M 9_554 . 101.62(3) no
Te1 Cs1 M 25_445 . 78.38(3) no
M Cs1 M . 9_444 138.23(2) no
M Cs1 M . 17 180.0 no
M Cs1 M 9_444 17 41.77(2) no
Te1 M Te1 25_455 1_565 110.23(2) yes
Te1 M Te1 25_455 25 107.96(4) yes
Te1 M M 25_455 25_565 124.884(11) no
Te1 M M 1_565 25_565 55.116(11) no
M M M 25_565 25_455 180.0 no
M M M 25_455 25_465 90.0 no
M Te1 M 25_455 1_545 69.77(2) no
M Te1 M 25_455 25 107.96(4) no
M Te1 Cs1 25_455 9 143.655(9) no
M Te1 Cs1 25 9 82.36(3) no
Cs1 Te1 Cs1 9 9_455 70.91(2) no
Cs1 Te1 Cs1 9_455 9_545 110.24(4) no
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
Cs1 Te1 9_444 3.892(2) yes
Cs1 M . 4.482(2) no
M M 25_565 3.196(2) no
M Te1 25_455 2.7940(10) yes
