#------------------------------------------------------------------------------
#$Date: 2017-02-07 17:13:06 +0200 (Tue, 07 Feb 2017) $
#$Revision: 191892 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/35/2103523.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_2103523
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            'Ga5.5 La3 Nb0.5 O14'
_chemical_formula_weight         1070.65
_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                   8.188
_cell_length_b                   8.188
_cell_length_c                   5.113
_cell_measurement_temperature    293(2)
_cell_volume                     296.9
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_pressure         1.8E+6
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.689
_diffrn_measured_fraction_theta_max 0.689
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.65030
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            403
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         4.50
_exptl_absorpt_coefficient_mu    23.351
_exptl_crystal_density_diffrn    5.989
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             474
_refine_diff_density_max         1.518
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.417
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_coef       0.235(15)
_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         403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0324
_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)+(0.0650P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                400
_reflns_number_total             403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sn0021-1.8d3.cif
_cod_data_source_block           1.8d3
_cod_depositor_comments
;
The _diffrn_ambient_pressure was taken from the original data block
header, after comparison with the paper text and supplementary
material.

Changing (with the help of Perl) all _diffrn_radiation_source values in
the files that were reportedly colected on the HASYLAB D3 beamline
(Hamburg) from 'fine-focus sealed tube' to synchrotron.

The command was:

perl -i -ne \
    "s/'fine-focus sealed tube'/synchrotron/; \
    print unless /_diffrn_radiation_type|_diffrn_radiation_monochromator/" \
    *d3*.cif \
    11.57split.cif \
    21.85split.cif \
    22.85split.cif

Saulius Gra\<zulis
;
_cod_original_formula_sum        'Ga5.50 La3 Nb0.50 O14'
_cod_database_code               2103523
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 -0.42575(8) 0.0000 0.0000 0.0093(3) Uani 1 2 d S
Ga1 Ga 0.0000 0.0000 0.0000 0.0106(5) Uani 0.50 6 d SP
Nb Nb 0.0000 0.0000 0.0000 0.0106(5) Uani 0.50 6 d SP
Ga2 Ga -0.6667 -0.3333 0.4690(2) 0.0087(4) Uani 1 3 d S
Ga3 Ga -0.76283(17) 0.0000 -0.5000 0.0107(3) Uani 1 2 d S
O1 O -0.3333 0.3333 0.1768(16) 0.0103(17) Uani 1 3 d S
O2 O -0.6919(10) -0.1467(9) 0.3064(10) 0.0138(11) Uani 1 1 d .
O3 O -0.2185(8) -0.0765(10) -0.2378(11) 0.0141(14) 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 -0.7100 2.1000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -4.7570 3.6800 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2160 1.3800 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 '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
O3 La O3 67.0(2) 6 .
O3 La O2 139.7(2) 6 6
O3 La O2 108.03(19) . 6
O3 La O2 108.03(19) 6 .
O3 La O2 139.7(2) . .
O2 La O2 100.0(3) 6 .
O3 La O1 125.05(17) 6 2_455
O3 La O1 79.35(17) . 2_455
O2 La O1 90.74(19) 6 2_455
O2 La O1 71.7(2) . 2_455
O3 La O1 79.35(17) 6 .
O3 La O1 125.05(17) . .
O2 La O1 71.7(2) 6 .
O2 La O1 90.74(19) . .
O1 La O1 152.98(4) 2_455 .
O3 La O2 66.4(2) 6 4_445
O3 La O2 78.88(19) . 4_445
O2 La O2 153.90(11) 6 4_445
O2 La O2 63.9(3) . 4_445
O1 La O2 65.32(19) 2_455 4_445
O1 La O2 125.7(2) . 4_445
O3 La O2 78.88(19) 6 2_565
O3 La O2 66.4(2) . 2_565
O2 La O2 63.9(3) 6 2_565
O2 La O2 153.90(11) . 2_565
O1 La O2 125.7(2) 2_455 2_565
O1 La O2 65.32(19) . 2_565
O2 La O2 138.3(2) 4_445 2_565
O3 La Ga2 87.14(16) 6 .
O3 La Ga2 110.25(16) . .
O2 La Ga2 128.73(14) 6 .
O2 La Ga2 31.34(14) . .
O1 La Ga2 64.82(18) 2_455 .
O1 La Ga2 110.03(16) . .
O2 La Ga2 32.52(12) 4_445 .
O2 La Ga2 165.83(12) 2_565 .
O3 La Ga2 110.25(16) 6 2_565
O3 La Ga2 87.14(16) . 2_565
O2 La Ga2 31.34(14) 6 2_565
O2 La Ga2 128.73(14) . 2_565
O1 La Ga2 110.03(16) 2_455 2_565
O1 La Ga2 64.82(18) . 2_565
O2 La Ga2 165.83(12) 4_445 2_565
O2 La Ga2 32.53(12) 2_565 2_565
Ga2 La Ga2 159.53(2) . 2_565
O3 La Ga1 33.52(13) 6 .
O3 La Ga1 33.52(12) . .
O2 La Ga1 130.01(14) 6 .
O2 La Ga1 130.01(14) . .
O1 La Ga1 103.51(2) 2_455 .
O1 La Ga1 103.51(2) . .
O2 La Ga1 69.16(12) 4_445 .
O2 La Ga1 69.16(12) 2_565 .
Ga2 La Ga1 100.235(11) . .
Ga2 La Ga1 100.235(11) 2_565 .
O3 La Nb 33.52(13) 6 .
O3 La Nb 33.52(12) . .
O2 La Nb 130.01(14) 6 .
O2 La Nb 130.01(14) . .
O1 La Nb 103.51(2) 2_455 .
O1 La Nb 103.51(2) . .
O2 La Nb 69.16(12) 4_445 .
O2 La Nb 69.16(12) 2_565 .
Ga2 La Nb 100.235(11) . .
Ga2 La Nb 100.235(11) 2_565 .
Ga1 La Nb 0.0 . .
O3 Ga1 O3 84.1(3) 3 2
O3 Ga1 O3 105.2(4) 3 5
O3 Ga1 O3 86.5(2) 2 5
O3 Ga1 O3 86.5(2) 3 .
O3 Ga1 O3 105.2(4) 2 .
O3 Ga1 O3 164.5(4) 5 .
O3 Ga1 O3 86.5(2) 3 4
O3 Ga1 O3 164.5(4) 2 4
O3 Ga1 O3 84.1(3) 5 4
O3 Ga1 O3 86.5(2) . 4
O3 Ga1 O3 164.5(4) 3 6
O3 Ga1 O3 86.5(2) 2 6
O3 Ga1 O3 86.5(2) 5 6
O3 Ga1 O3 84.1(3) . 6
O3 Ga1 O3 105.2(4) 4 6
O3 Ga1 La 42.05(16) 3 2
O3 Ga1 La 42.05(16) 2 2
O3 Ga1 La 97.8(2) 5 2
O3 Ga1 La 97.8(2) . 2
O3 Ga1 La 127.4(2) 4 2
O3 Ga1 La 127.4(2) 6 2
O3 Ga1 La 97.8(2) 3 4
O3 Ga1 La 127.4(2) 2 4
O3 Ga1 La 42.05(16) 5 4
O3 Ga1 La 127.4(2) . 4
O3 Ga1 La 42.05(16) 4 4
O3 Ga1 La 97.8(2) 6 4
La Ga1 La 120.0 2 4
O3 Ga1 La 127.4(2) 3 .
O3 Ga1 La 97.8(2) 2 .
O3 Ga1 La 127.4(2) 5 .
O3 Ga1 La 42.05(16) . .
O3 Ga1 La 97.8(2) 4 .
O3 Ga1 La 42.05(16) 6 .
La Ga1 La 120.0 2 .
La Ga1 La 120.0 4 .
O3 Nb O3 84.1(3) 3 2
O3 Nb O3 105.2(4) 3 5
O3 Nb O3 86.5(2) 2 5
O3 Nb O3 86.5(2) 3 .
O3 Nb O3 105.2(4) 2 .
O3 Nb O3 164.5(4) 5 .
O3 Nb O3 86.5(2) 3 4
O3 Nb O3 164.5(4) 2 4
O3 Nb O3 84.1(3) 5 4
O3 Nb O3 86.5(2) . 4
O3 Nb O3 164.5(4) 3 6
O3 Nb O3 86.5(2) 2 6
O3 Nb O3 86.5(2) 5 6
O3 Nb O3 84.1(3) . 6
O3 Nb O3 105.2(4) 4 6
O3 Nb La 42.05(16) 3 2
O3 Nb La 42.05(16) 2 2
O3 Nb La 97.8(2) 5 2
O3 Nb La 97.8(2) . 2
O3 Nb La 127.4(2) 4 2
O3 Nb La 127.4(2) 6 2
O3 Nb La 97.8(2) 3 4
O3 Nb La 127.4(2) 2 4
O3 Nb La 42.05(16) 5 4
O3 Nb La 127.4(2) . 4
O3 Nb La 42.05(16) 4 4
O3 Nb La 97.8(2) 6 4
La Nb La 120.0 2 4
O3 Nb La 127.4(2) 3 .
O3 Nb La 97.8(2) 2 .
O3 Nb La 127.4(2) 5 .
O3 Nb La 42.05(16) . .
O3 Nb La 97.8(2) 4 .
O3 Nb La 42.05(16) 6 .
La Nb La 120.0 2 .
La Nb La 120.0 4 .
O2 Ga2 O2 101.2(2) 4_445 .
O2 Ga2 O2 101.2(2) 4_445 3_455
O2 Ga2 O2 101.2(2) . 3_455
O2 Ga2 O1 116.86(17) 4_445 2_456
O2 Ga2 O1 116.86(17) . 2_456
O2 Ga2 O1 116.86(17) 3_455 2_456
O2 Ga2 La 44.0(2) 4_445 4_445
O2 Ga2 La 108.14(17) . 4_445
O2 Ga2 La 57.2(2) 3_455 4_445
O1 Ga2 La 134.495(13) 2_456 4_445
O2 Ga2 La 57.2(2) 4_445 .
O2 Ga2 La 44.0(2) . .
O2 Ga2 La 108.14(17) 3_455 .
O1 Ga2 La 134.495(14) 2_456 .
La Ga2 La 76.30(2) 4_445 .
O2 Ga2 La 108.14(17) 4_445 2_455
O2 Ga2 La 57.2(2) . 2_455
O2 Ga2 La 44.0(2) 3_455 2_455
O1 Ga2 La 134.495(13) 2_456 2_455
La Ga2 La 76.30(2) 4_445 2_455
La Ga2 La 76.30(2) . 2_455
O3 Ga3 O3 132.7(4) 3_455 5_454
O3 Ga3 O2 109.7(3) 3_455 1_554
O3 Ga3 O2 99.9(3) 5_454 1_554
O3 Ga3 O2 99.9(3) 3_455 6
O3 Ga3 O2 109.7(3) 5_454 6
O2 Ga3 O2 101.1(4) 1_554 6
Ga2 O1 La 110.33(17) 2_566 .
Ga2 O1 La 110.32(17) 2_566 2_565
La O1 La 108.61(18) . 2_565
Ga2 O1 La 110.32(17) 2_566 4_455
La O1 La 108.61(18) . 4_455
La O1 La 108.60(18) 2_565 4_455
Ga2 O2 Ga3 119.8(3) . 1_556
Ga2 O2 La 104.7(3) . .
Ga3 O2 La 120.7(3) 1_556 .
Ga2 O2 La 90.3(2) . 2_455
Ga3 O2 La 111.7(3) 1_556 2_455
La O2 La 104.62(18) . 2_455
Ga3 O3 Nb 114.4(3) 4_445 .
Ga3 O3 Ga1 114.4(3) 4_445 .
Nb O3 Ga1 0.0 . .
Ga3 O3 La 137.7(3) 4_445 .
Nb O3 La 104.4(2) . .
Ga1 O3 La 104.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La O3 2.411(6) 6
La O3 2.411(6) .
La O2 2.455(7) 6
La O2 2.455(7) .
La O1 2.603(3) 2_455
La O1 2.603(3) .
La O2 2.877(6) 4_445
La O2 2.877(6) 2_565
La Ga2 3.4215(8) .
La Ga2 3.4216(8) 2_565
La Ga1 3.4861(7) .
La Nb 3.4861(7) .
Ga1 O3 1.988(5) 3
Ga1 O3 1.988(5) 2
Ga1 O3 1.988(5) 5
Ga1 O3 1.988(5) .
Ga1 O3 1.988(5) 4
Ga1 O3 1.988(5) 6
Ga1 La 3.4860(7) 2
Ga1 La 3.4860(7) 4
Nb O3 1.988(5) 3
Nb O3 1.988(5) 2
Nb O3 1.988(5) 5
Nb O3 1.988(5) .
Nb O3 1.988(5) 4
Nb O3 1.988(5) 6
Nb La 3.4860(7) 2
Nb La 3.4860(7) 4
Ga2 O2 1.840(6) 4_445
Ga2 O2 1.840(6) .
Ga2 O2 1.840(6) 3_455
Ga2 O1 1.811(9) 2_456
Ga2 La 3.4215(8) 4_445
Ga2 La 3.4215(8) 2_455
Ga3 O3 1.831(6) 3_455
Ga3 O3 1.831(6) 5_454
Ga3 O2 1.859(6) 1_554
Ga3 O2 1.859(6) 6
O1 Ga2 1.811(9) 2_566
O1 La 2.603(3) 2_565
O1 La 2.603(3) 4_455
O2 Ga3 1.860(6) 1_556
O2 La 2.877(6) 2_455
O3 Ga3 1.830(6) 4_445
