#------------------------------------------------------------------------------
#$Date: 2017-02-07 17:13:06 +0200 (Tue, 07 Feb 2017) $
#$Revision: 191892 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/35/2103536.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_2103536
loop_
_publ_author_name
'Pavlovska, A.'
'Werner, S.'
'Maximov, B.'
'Mill, B.'
_publ_section_title
;
 Pressure-induced phase transitions of piezoelectric single crystals
 from the langasite family: La₃Nb~0.5~Ga~5.5~O₁₄ and
 La₃Ta~0.5~Ga~5.5~O₁₄
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              939
_journal_page_last               947
_journal_paper_doi               10.1107/S0108768102010273
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'Ga5.54 La3 O14 Ta0.46'
_chemical_formula_weight         1110.22
_chemical_name_systematic        ?
_space_group_IT_number           150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   8.105
_cell_length_b                   8.105
_cell_length_c                   5.074
_cell_measurement_temperature    293(2)
_cell_volume                     288.7
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_pressure         6.1E+6
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.602
_diffrn_measured_fraction_theta_max 0.602
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1530
_diffrn_reflns_theta_full        31.91
_diffrn_reflns_theta_max         31.91
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    27.967
_exptl_crystal_density_diffrn    6.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             488
_refine_diff_density_max         1.843
_refine_diff_density_min         -2.353
_refine_diff_density_rms         0.530
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(6)
_refine_ls_extinction_coef       0.155(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                421
_reflns_number_total             424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sn0021-6.1cad4.cif
_cod_data_source_block           6.1cad4
_cod_depositor_comments
;
The _diffrn_ambient_pressure was taken from the original data block
header, after comparison with the paper text and supplementary
material.

Saulius Gra\<zulis
;
_cod_database_code               2103536
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, x, -z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -x+y, -z'
'x-y, -y, -z'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
La La -0.42883(14) 0.0000 0.0000 0.0163(4) Uani 1 2 d S
Ga1 Ga 0.0000 0.0000 0.0000 0.0158(5) Uani 0.50 6 d SP
Ta Ta 0.0000 0.0000 0.0000 0.0158(5) Uani 0.50 6 d SP
Ga2 Ga -0.6667 -0.3333 -0.5305(6) 0.0157(6) Uani 1 3 d S
Ga3 Ga -0.7643(3) 0.0000 -0.5000 0.0168(5) Uani 1 2 d S
Q1 O -0.3333 0.3333 0.166(4) 0.016(3) Uani 1 3 d S
Q2 O -0.4552(16) -0.3062(17) 0.306(3) 0.027(3) Uani 1 1 d .
Q3 O -0.2166(16) -0.0719(18) -0.239(2) 0.027(3) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
Q3 La Q3 66.3(5) . 6
Q3 La Q2 139.9(4) . 3_455
Q3 La Q2 107.4(4) 6 3_455
Q3 La Q2 107.4(4) . 5_455
Q3 La Q2 139.9(4) 6 5_455
Q2 La Q2 101.0(6) 3_455 5_455
Q3 La Q1 123.3(3) . .
Q3 La Q1 80.2(3) 6 .
Q2 La Q1 92.3(4) 3_455 .
Q2 La Q1 70.9(4) 5_455 .
Q3 La Q1 80.2(3) . 2_455
Q3 La Q1 123.3(3) 6 2_455
Q2 La Q1 70.9(4) 3_455 2_455
Q2 La Q1 92.3(4) 5_455 2_455
Q1 La Q1 153.89(8) . 2_455
Q3 La Q2 79.3(4) . .
Q3 La Q2 65.2(4) 6 .
Q2 La Q2 63.5(5) 3_455 .
Q2 La Q2 154.83(19) 5_455 .
Q1 La Q2 126.4(4) . .
Q1 La Q2 64.5(4) 2_455 .
Q3 La Q2 65.2(4) . 6
Q3 La Q2 79.3(4) 6 6
Q2 La Q2 154.83(19) 3_455 6
Q2 La Q2 63.5(5) 5_455 6
Q1 La Q2 64.5(4) . 6
Q1 La Q2 126.4(4) 2_455 6
Q2 La Q2 137.7(5) . 6
Q3 La Ga2 110.7(3) . 1_556
Q3 La Ga2 86.1(3) 6 1_556
Q2 La Ga2 31.1(3) 3_455 1_556
Q2 La Ga2 129.7(3) 5_455 1_556
Q1 La Ga2 111.2(4) . 1_556
Q1 La Ga2 64.0(4) 2_455 1_556
Q2 La Ga2 32.4(2) . 1_556
Q2 La Ga2 165.3(3) 6 1_556
Q3 La Ga2 86.1(3) . 2_564
Q3 La Ga2 110.7(3) 6 2_564
Q2 La Ga2 129.7(3) 3_455 2_564
Q2 La Ga2 31.1(3) 5_455 2_564
Q1 La Ga2 64.0(4) . 2_564
Q1 La Ga2 111.2(4) 2_455 2_564
Q2 La Ga2 165.3(3) . 2_564
Q2 La Ga2 32.4(2) 6 2_564
Ga2 La Ga2 160.40(4) 1_556 2_564
Q3 La Ta 33.2(2) . .
Q3 La Ta 33.2(2) 6 .
Q2 La Ta 129.5(3) 3_455 .
Q2 La Ta 129.5(3) 5_455 .
Q1 La Ta 103.06(4) . .
Q1 La Ta 103.06(4) 2_455 .
Q2 La Ta 68.8(2) . .
Q2 La Ta 68.8(2) 6 .
Ga2 La Ta 99.800(19) 1_556 .
Ga2 La Ta 99.801(19) 2_564 .
Q3 La Ga1 33.2(2) . .
Q3 La Ga1 33.2(2) 6 .
Q2 La Ga1 129.5(3) 3_455 .
Q2 La Ga1 129.5(3) 5_455 .
Q1 La Ga1 103.06(4) . .
Q1 La Ga1 103.06(4) 2_455 .
Q2 La Ga1 68.8(2) . .
Q2 La Ga1 68.8(2) 6 .
Ga2 La Ga1 99.800(19) 1_556 .
Ga2 La Ga1 99.801(19) 2_564 .
Ta La Ga1 0.0 . .
Q3 Ga1 Q3 86.0(5) 2 5
Q3 Ga1 Q3 83.8(6) 2 3
Q3 Ga1 Q3 107.1(8) 5 3
Q3 Ga1 Q3 86.0(5) 2 6
Q3 Ga1 Q3 86.0(5) 5 6
Q3 Ga1 Q3 162.7(7) 3 6
Q3 Ga1 Q3 107.1(8) 2 .
Q3 Ga1 Q3 162.7(7) 5 .
Q3 Ga1 Q3 86.0(5) 3 .
Q3 Ga1 Q3 83.8(6) 6 .
Q3 Ga1 Q3 162.7(7) 2 4
Q3 Ga1 Q3 83.8(6) 5 4
Q3 Ga1 Q3 86.0(5) 3 4
Q3 Ga1 Q3 107.1(8) 6 4
Q3 Ga1 Q3 86.0(5) . 4
Q3 Ga1 La 41.9(3) 2 2
Q3 Ga1 La 98.6(3) 5 2
Q3 Ga1 La 41.9(3) 3 2
Q3 Ga1 La 126.5(4) 6 2
Q3 Ga1 La 98.6(3) . 2
Q3 Ga1 La 126.4(4) 4 2
Q3 Ga1 La 98.6(3) 2 .
Q3 Ga1 La 126.4(4) 5 .
Q3 Ga1 La 126.4(4) 3 .
Q3 Ga1 La 41.9(3) 6 .
Q3 Ga1 La 41.9(3) . .
Q3 Ga1 La 98.6(3) 4 .
La Ga1 La 120.0 2 .
Q3 Ga1 La 126.5(4) 2 4
Q3 Ga1 La 41.9(3) 5 4
Q3 Ga1 La 98.6(3) 3 4
Q3 Ga1 La 98.6(3) 6 4
Q3 Ga1 La 126.4(4) . 4
Q3 Ga1 La 41.9(3) 4 4
La Ga1 La 120.0 2 4
La Ga1 La 120.0 . 4
Q3 Ta Q3 86.0(5) 2 5
Q3 Ta Q3 83.8(6) 2 3
Q3 Ta Q3 107.1(8) 5 3
Q3 Ta Q3 86.0(5) 2 6
Q3 Ta Q3 86.0(5) 5 6
Q3 Ta Q3 162.7(7) 3 6
Q3 Ta Q3 107.1(8) 2 .
Q3 Ta Q3 162.7(7) 5 .
Q3 Ta Q3 86.0(5) 3 .
Q3 Ta Q3 83.8(6) 6 .
Q3 Ta Q3 162.7(7) 2 4
Q3 Ta Q3 83.8(6) 5 4
Q3 Ta Q3 86.0(5) 3 4
Q3 Ta Q3 107.1(8) 6 4
Q3 Ta Q3 86.0(5) . 4
Q3 Ta Ga3 31.8(3) 2 4_446
Q3 Ta Ga3 87.4(3) 5 4_446
Q3 Ta Ga3 113.7(3) 3 4_446
Q3 Ta Ga3 54.3(4) 6 4_446
Q3 Ta Ga3 97.8(4) . 4_446
Q3 Ta Ga3 160.1(4) 4 4_446
Q3 Ta Ga3 54.3(4) 2 1_656
Q3 Ta Ga3 31.8(3) 5 1_656
Q3 Ta Ga3 97.8(4) 3 1_656
Q3 Ta Ga3 87.4(3) 6 1_656
Q3 Ta Ga3 160.1(4) . 1_656
Q3 Ta Ga3 113.7(3) 4 1_656
Ga3 Ta Ga3 62.79(5) 4_446 1_656
Q3 Ta Ga3 87.4(3) 2 2_565
Q3 Ta Ga3 54.3(4) 5 2_565
Q3 Ta Ga3 160.1(4) 3 2_565
Q3 Ta Ga3 31.8(3) 6 2_565
Q3 Ta Ga3 113.7(3) . 2_565
Q3 Ta Ga3 97.8(4) 4 2_565
Ga3 Ta Ga3 62.79(5) 4_446 2_565
Ga3 Ta Ga3 62.79(5) 1_656 2_565
Q3 Ta Ga3 97.8(4) 2 4_445
Q3 Ta Ga3 160.1(4) 5 4_445
Q3 Ta Ga3 54.3(4) 3 4_445
Q3 Ta Ga3 113.7(3) 6 4_445
Q3 Ta Ga3 31.8(3) . 4_445
Q3 Ta Ga3 87.4(3) 4 4_445
Ga3 Ta Ga3 106.04(7) 4_446 4_445
Ga3 Ta Ga3 144.99(3) 1_656 4_445
Ga3 Ta Ga3 144.99(3) 2_565 4_445
Q3 Ta Ga3 113.7(3) 2 1_655
Q3 Ta Ga3 97.8(4) 5 1_655
Q3 Ta Ga3 31.8(3) 3 1_655
Q3 Ta Ga3 160.1(4) 6 1_655
Q3 Ta Ga3 87.4(3) . 1_655
Q3 Ta Ga3 54.3(4) 4 1_655
Ga3 Ta Ga3 144.99(3) 4_446 1_655
Ga3 Ta Ga3 106.04(7) 1_656 1_655
Ga3 Ta Ga3 144.99(3) 2_565 1_655
Ga3 Ta Ga3 62.79(5) 4_445 1_655
Q3 Ta Ga3 160.1(4) 2 2_564
Q3 Ta Ga3 113.7(3) 5 2_564
Q3 Ta Ga3 87.4(3) 3 2_564
Q3 Ta Ga3 97.8(4) 6 2_564
Q3 Ta Ga3 54.3(4) . 2_564
Q3 Ta Ga3 31.8(3) 4 2_564
Ga3 Ta Ga3 144.99(3) 4_446 2_564
Ga3 Ta Ga3 144.99(3) 1_656 2_564
Ga3 Ta Ga3 106.04(7) 2_565 2_564
Ga3 Ta Ga3 62.79(5) 4_445 2_564
Ga3 Ta Ga3 62.79(5) 1_655 2_564
Q2 Ga2 Q2 100.8(5) 4_444 1_554
Q2 Ga2 Q2 100.8(5) 4_444 3_454
Q2 Ga2 Q2 100.8(5) 1_554 3_454
Q2 Ga2 Q1 117.2(4) 4_444 2_455
Q2 Ga2 Q1 117.2(4) 1_554 2_455
Q2 Ga2 Q1 117.2(4) 3_454 2_455
Q2 Ga2 La 57.0(4) 4_444 4_444
Q2 Ga2 La 43.7(4) 1_554 4_444
Q2 Ga2 La 107.6(4) 3_454 4_444
Q1 Ga2 La 134.67(4) 2_455 4_444
Q2 Ga2 La 43.7(4) 4_444 2_454
Q2 Ga2 La 107.6(4) 1_554 2_454
Q2 Ga2 La 57.0(4) 3_454 2_454
Q1 Ga2 La 134.67(4) 2_455 2_454
La Ga2 La 76.03(6) 4_444 2_454
Q2 Ga2 La 107.6(4) 4_444 1_554
Q2 Ga2 La 57.0(4) 1_554 1_554
Q2 Ga2 La 43.7(4) 3_454 1_554
Q1 Ga2 La 134.67(4) 2_455 1_554
La Ga2 La 76.03(6) 4_444 1_554
La Ga2 La 76.03(6) 2_454 1_554
Q2 Ga2 La 97.5(4) 4_444 4_445
Q2 Ga2 La 87.9(4) 1_554 4_445
Q2 Ga2 La 157.8(4) 3_454 4_445
Q1 Ga2 La 41.84(3) 2_455 4_445
La Ga2 La 92.836(8) 4_444 4_445
La Ga2 La 139.551(7) 2_454 4_445
La Ga2 La 139.550(7) 1_554 4_445
Q2 Ga2 La 87.9(4) 4_444 2_455
Q2 Ga2 La 157.8(4) 1_554 2_455
Q2 Ga2 La 97.5(4) 3_454 2_455
Q1 Ga2 La 41.84(3) 2_455 2_455
La Ga2 La 139.551(7) 4_444 2_455
La Ga2 La 92.835(8) 2_454 2_455
La Ga2 La 139.550(7) 1_554 2_455
La Ga2 La 70.57(5) 4_445 2_455
Q2 Ga2 La 157.8(4) 4_444 .
Q2 Ga2 La 97.5(4) 1_554 .
Q2 Ga2 La 87.9(4) 3_454 .
Q1 Ga2 La 41.84(3) 2_455 .
La Ga2 La 139.550(7) 4_444 .
La Ga2 La 139.550(7) 2_454 .
La Ga2 La 92.835(8) 1_554 .
La Ga2 La 70.57(5) 4_445 .
La Ga2 La 70.57(5) 2_455 .
Q3 Ga3 Q3 132.1(8) 3_455 5_454
Q3 Ga3 Q2 109.1(5) 3_455 3_454
Q3 Ga3 Q2 100.8(5) 5_454 3_454
Q3 Ga3 Q2 100.8(5) 3_455 5_455
Q3 Ga3 Q2 109.1(5) 5_454 5_455
Q2 Ga3 Q2 101.4(7) 3_454 5_455
Q3 Ga3 Ta 34.6(3) 3_455 1_455
Q3 Ga3 Ta 109.6(4) 5_454 1_455
Q2 Ga3 Ta 143.6(4) 3_454 1_455
Q2 Ga3 Ta 87.6(4) 5_455 1_455
Q3 Ga3 Ta 109.6(4) 3_455 1_454
Q3 Ga3 Ta 34.6(3) 5_454 1_454
Q2 Ga3 Ta 87.6(4) 3_454 1_454
Q2 Ga3 Ta 143.6(4) 5_455 1_454
Ta Ga3 Ta 106.04(7) 1_455 1_454
Ga2 Q1 La 109.3(4) 2_565 .
Ga2 Q1 La 109.3(4) 2_565 2_565
La Q1 La 109.7(4) . 2_565
Ga2 Q1 La 109.3(4) 2_565 4_455
La Q1 La 109.7(4) . 4_455
La Q1 La 109.7(4) 2_565 4_455
Ga2 Q2 Ga3 119.8(7) 1_556 4_446
Ga2 Q2 La 105.1(5) 1_556 4_445
Ga3 Q2 La 119.9(6) 4_446 4_445
Ga2 Q2 La 90.6(4) 1_556 .
Ga3 Q2 La 112.2(5) 4_446 .
La Q2 La 104.5(4) 4_445 .
Ga3 Q3 Ta 113.6(5) 4_445 .
Ga3 Q3 Ga1 113.6(5) 4_445 .
Ta Q3 Ga1 0.0 . .
Ga3 Q3 La 137.1(6) 4_445 .
Ta Q3 La 104.9(4) . .
Ga1 Q3 La 104.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La Q3 2.402(11) .
La Q3 2.402(11) 6
La Q2 2.427(12) 3_455
La Q2 2.427(12) 5_455
La Q1 2.553(6) .
La Q1 2.553(6) 2_455
La Q2 2.844(12) .
La Q2 2.844(12) 6
La Ga2 3.389(2) 1_556
La Ga2 3.389(2) 2_564
La Ta 3.4757(11) .
La Ga1 3.4757(11) .
Ga1 Q3 1.968(10) 2
Ga1 Q3 1.968(10) 5
Ga1 Q3 1.968(10) 3
Ga1 Q3 1.968(10) 6
Ga1 Q3 1.968(10) .
Ga1 Q3 1.968(10) 4
Ga1 La 3.4757(11) 2
Ga1 La 3.4757(11) 4
Ta Q3 1.968(10) 2
Ta Q3 1.968(10) 5
Ta Q3 1.968(10) 3
Ta Q3 1.968(10) 6
Ta Q3 1.968(10) .
Ta Q3 1.968(10) 4
Ta Ga3 3.1757(14) 4_446
Ta Ga3 3.1757(14) 1_656
Ta Ga3 3.1757(14) 2_565
Ta Ga3 3.1758(14) 4_445
Ta Ga3 3.1758(14) 1_655
Ta Ga3 3.1758(14) 2_564
Ga2 Q2 1.815(12) 4_444
Ga2 Q2 1.815(12) 1_554
Ga2 Q2 1.815(12) 3_454
Ga2 Q1 1.848(18) 2_455
Ga2 La 3.389(2) 4_444
Ga2 La 3.389(2) 2_454
Ga2 La 3.389(2) 1_554
Ga2 La 3.613(2) 4_445
Ga2 La 3.613(2) 2_455
Ga3 Q3 1.826(11) 3_455
Ga3 Q3 1.826(11) 5_454
Ga3 Q2 1.856(11) 3_454
Ga3 Q2 1.856(11) 5_455
Ga3 Ta 3.1757(14) 1_455
Ga3 Ta 3.1758(14) 1_454
Q1 Ga2 1.848(18) 2_565
Q1 La 2.553(6) 2_565
Q1 La 2.553(6) 4_455
Q2 Ga2 1.815(12) 1_556
Q2 Ga3 1.856(11) 4_446
Q2 La 2.427(12) 4_445
Q3 Ga3 1.826(11) 4_445
