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#$Date: 2017-06-29 11:56:22 +0300 (Thu, 29 Jun 2017) $
#$Revision: 198238 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/64/1546430.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
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# All data on this site have been placed in the public domain by the
# contributors.
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data_1546430
loop_
_publ_author_name
'Jouanneaux, A.'
'Joubert, O.'
'Evain, M.'
'Ganne, M.'
_publ_section_title
;
 Structure determination of Tl4V2O7 from powder diffraction data using an
 Inel X-ray PSD: stereochemical activity of thallium(I) lone pair
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              206
_journal_page_last               211
_journal_volume                  7
_journal_year                    1992
_chemical_formula_sum            'O7 Tl4 V2'
_chemical_formula_weight         1031.41
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            1
_cell_length_a                   5.9388(2)
_cell_length_b                   5.9388(2)
_cell_length_c                   7.7322(3)
_cell_volume                     236.173(15)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    148.0
_exptl_crystal_density_diffrn    7.25
_exptl_crystal_density_meas      7.36
_exptl_crystal_F_000             426
_pd_proc_ls_prof_R_factor        0.112
_pd_proc_ls_prof_wR_expected     0.052
_pd_proc_ls_prof_wR_factor       0.098
_refine_ls_number_parameters     27
_refine_ls_R_I_factor            0.041
_cod_data_source_file            Powder-Diffraction-1992-7-206-211.cif
_cod_data_source_block           Tl4V2O7
_cod_depositor_comments
;
This is Rietveld refinement from the Debye-Scherrer geometry result Inel data

In the paper there is another result from Bragg-Brentano data :

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Tl1  Tl  0.33333  0.66667  0.5849(3)  1.09(2)
TL2  Tl  0.33333  0.66667  0.0819(3)  1.09(2)
V    V   0.  0.  0.2687(6)  1.42(8)
O1   O   0.   0.   0.5   2.77(18)
O2   O   0.1550(5)  -0.1550(5)  0.8012(8)  2.77(18)

_pd_proc_ls_prof_R_factor              0.095  
_pd_proc_ls_prof_wR_factor                0.095
_pd_proc_ls_prof_wR_expected              0.065
_refine_ls_R_I_factor             0.039
  
;
_cod_original_cell_volume        236.17(2)
_cod_database_code               1546430
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,-z
5 -x,-x+y,-z
6 x-y,-y,-z
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -y,-x,z
11 x,x-y,z
12 -x+y,y,z
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
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tl1 Tl Uiso 0.33333 0.66667 0.5837(5) 1.000 0.0163(11) . . . .
Tl2 Tl Uiso 0.33333 0.66667 0.0826(5) 1.000 0.0163(11) . . . .
V V Uiso 0.00000 0.00000 0.2677(6) 1.000 0.019(2) . . . .
O1 O Uiso 0.00000 0.00000 0.50000 1.000 0.033(4) . . . .
O2 O Uiso 0.1568(6) -0.1568(6) 0.7991(11) 1.000 0.033(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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Tl1 O2 79.3(2) 1_565 . 2_555 yes
O2 Tl1 O2 79.3(2) 1_565 . 3_665 yes
O2 Tl1 O2 79.3(2) 2_555 . 3_665 yes
O2 Tl2 O2 67.07(17) 1_564 . 2_554 yes
O2 Tl2 O2 67.07(18) 1_564 . 3_664 yes
O2 Tl2 O2 67.07(17) 2_554 . 3_664 yes
O1 V O2 107.8(3) . . 4_556 yes
O1 V O2 107.8(3) . . 5_556 yes
O1 V O2 107.8(3) . . 6_556 yes
O2 V O2 111.1(3) 4_556 . 5_556 yes
O2 V O2 111.1(3) 4_556 . 6_556 yes
O2 V O2 111.1(3) 5_556 . 6_556 yes
V O1 V 180.00 . . 4_556 yes
Tl1 O2 Tl2 92.89(15) 1_545 . 1_546 yes
Tl1 O2 V 119.7(5) 1_545 . 4_556 yes
Tl2 O2 V 147.4(4) 1_546 . 4_556 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tl1 O2 2.464(7) . 1_565 yes
Tl1 O2 2.464(7) . 2_555 yes
Tl1 O2 2.464(7) . 3_665 yes
Tl2 O2 2.847(8) . 1_564 yes
Tl2 O2 2.847(8) . 2_554 yes
Tl2 O2 2.847(8) . 3_664 yes
V O1 1.796(5) . . yes
V O2 1.694(5) . 4_556 yes
V O2 1.694(5) . 5_556 yes
V O2 1.694(5) . 6_556 yes
