#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/77/2017772.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2017772
loop_
_publ_author_name
'Chitra, R.'
'Choudhury, R. R.'
_publ_section_title
;
 Single-crystal neutron diffraction investigation on crystals belonging to
 the langasite family: a comparative study
;
_journal_coeditor_code           BP5031
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              497
_journal_page_last               502
_journal_paper_doi               10.1107/S0108768110031459
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'Ga5.61 La3 O14 Ta0.41'
_chemical_formula_sum            'Ga5.61 La3 O14 Ta0.41'
_chemical_formula_weight         1106.05
_chemical_name_common            Langatate
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           150
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_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                   8.224(4)
_cell_length_b                   8.224(4)
_cell_length_c                   5.1260(10)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      44
_cell_measurement_theta_min      4
_cell_volume                     300.2(2)
_computing_cell_refinement       REFINE
_computing_data_collection       SCAD
_computing_data_reduction        DATRED
_computing_molecular_graphics    ORTEP
_computing_publication_material  SHELX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Four circle diffractometer'
_diffrn_measurement_method       τ-\2t
_diffrn_radiation_monochromator  Cu
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'Dhruva reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.99500
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            374
_diffrn_reflns_theta_full        44.01
_diffrn_reflns_theta_max         44.01
_diffrn_reflns_theta_min         4.01
_diffrn_standards_decay_%        <3%
_diffrn_standards_interval_count 25
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.017
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   datred
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    6.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             150
_exptl_crystal_size_max          3
_exptl_crystal_size_mid          3
_exptl_crystal_size_min          3
_refine_diff_density_max         1.148
_refine_diff_density_min         -1.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_coef       1.93(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         366
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0427
_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)+(0.0963P)²+1.0255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                355
_reflns_number_total             366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bp5031.cif
_cod_data_source_block           LGT
_cod_original_sg_symbol_H-M      'P 321'
_cod_database_code               2017772
_cod_database_fobs_code          2017772
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La La 0.4246(3) 0.0000 0.0000 0.0121(6) Uani d S 1 . .
Ga Ga1 0.0000 0.0000 0.0000 0.0119(10) Uani d SP 0.61(3) . .
Ta Ta 0.0000 0.0000 0.0000 0.0119(10) Uani d SP 0.410(17) . .
Ga Ga2 0.7608(3) 0.0000 0.5000 0.0132(6) Uani d S 1 . .
Ga Ga3 0.3333 0.6667 0.4696(5) 0.0098(6) Uani d S 1 . .
O O1 0.3333 0.6667 0.8193(6) 0.0133(8) Uani d S 1 . .
O O2 0.4565(3) 0.3097(4) 0.6936(5) 0.0190(7) Uani d . 1 . .
O O3 0.2193(4) 0.0777(3) 0.2356(4) 0.0165(7) Uani d . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
La La 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta 0.0000 0.0000 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 La O3 4 . 66.98(12) ?
O3 La O2 4 5_656 139.29(9) ?
O3 La O2 . 5_656 108.26(8) ?
O3 La O2 4 2_654 108.26(8) ?
O3 La O2 . 2_654 139.29(9) ?
O2 La O2 5_656 2_654 100.06(14) ?
O3 La O1 4 4_666 125.62(8) ?
O3 La O1 . 4_666 79.16(7) ?
O2 La O1 5_656 4_666 90.42(8) ?
O2 La O1 2_654 4_666 71.88(9) ?
O3 La O1 4 1_544 79.16(7) ?
O3 La O1 . 1_544 125.62(8) ?
O2 La O1 5_656 1_544 71.88(9) ?
O2 La O1 2_654 1_544 90.42(8) ?
O1 La O1 4_666 1_544 152.65(10) ?
O3 La O2 4 4_556 78.77(9) ?
O3 La O2 . 4_556 67.11(8) ?
O2 La O2 5_656 4_556 63.51(10) ?
O2 La O2 2_654 4_556 153.57(7) ?
O1 La O2 4_666 4_556 125.57(8) ?
O1 La O2 1_544 4_556 65.40(7) ?
O3 La O2 4 1_554 67.11(8) ?
O3 La O2 . 1_554 78.77(9) ?
O2 La O2 5_656 1_554 153.57(7) ?
O2 La O2 2_654 1_554 63.51(10) ?
O1 La O2 4_666 1_554 65.40(7) ?
O1 La O2 1_544 1_554 125.57(8) ?
O2 La O2 4_556 1_554 139.04(13) ?
O3 La Ga3 4 4_665 87.59(7) ?
O3 La Ga3 . 4_665 110.05(7) ?
O2 La Ga3 5_656 4_665 128.63(10) ?
O2 La Ga3 2_654 4_665 31.13(5) ?
O1 La Ga3 4_666 4_665 65.13(8) ?
O1 La Ga3 1_544 4_665 109.59(7) ?
O2 La Ga3 4_556 4_665 166.09(8) ?
O2 La Ga3 1_554 4_665 32.38(5) ?
O3 La Ga3 4 1_545 110.05(7) ?
O3 La Ga3 . 1_545 87.59(7) ?
O2 La Ga3 5_656 1_545 31.13(5) ?
O2 La Ga3 2_654 1_545 128.63(10) ?
O1 La Ga3 4_666 1_545 109.59(7) ?
O1 La Ga3 1_544 1_545 65.13(8) ?
O2 La Ga3 4_556 1_545 32.38(5) ?
O2 La Ga3 1_554 1_545 166.09(8) ?
Ga3 La Ga3 4_665 1_545 159.22(8) ?
O3 Ga1 O3 5 . 164.84(13) ?
O3 Ga1 O3 5 2 104.35(14) ?
O3 Ga1 O3 . 2 87.06(10) ?
O3 Ga1 O3 5 4 87.06(10) ?
O3 Ga1 O3 . 4 83.66(13) ?
O3 Ga1 O3 2 4 164.84(13) ?
O3 Ga1 O3 5 3 83.66(13) ?
O3 Ga1 O3 . 3 87.06(10) ?
O3 Ga1 O3 2 3 87.06(10) ?
O3 Ga1 O3 4 3 104.35(14) ?
O3 Ga1 O3 5 6 87.06(10) ?
O3 Ga1 O3 . 6 104.35(14) ?
O3 Ga1 O3 2 6 83.66(13) ?
O3 Ga1 O3 4 6 87.06(10) ?
O3 Ga1 O3 3 6 164.84(13) ?
O3 Ga2 O3 2_655 5_656 132.4(2) ?
O3 Ga2 O2 2_655 5_656 99.89(11) ?
O3 Ga2 O2 5_656 5_656 109.91(11) ?
O3 Ga2 O2 2_655 2_655 109.91(11) ?
O3 Ga2 O2 5_656 2_655 99.89(11) ?
O2 Ga2 O2 5_656 2_655 101.2(2) ?
O1 Ga3 O2 . 4_566 117.04(10) ?
O1 Ga3 O2 . 5_666 117.04(11) ?
O2 Ga3 O2 4_566 5_666 100.96(13) ?
O1 Ga3 O2 . 6_556 117.04(10) ?
O2 Ga3 O2 4_566 6_556 100.96(13) ?
O2 Ga3 O2 5_666 6_556 100.96(13) ?
O1 Ga3 La . 2 134.45(4) ?
O2 Ga3 La 4_566 2 43.74(10) ?
O2 Ga3 La 5_666 2 107.99(13) ?
O2 Ga3 La 6_556 2 57.23(11) ?
O1 Ga3 La . 1_565 134.45(4) ?
O2 Ga3 La 4_566 1_565 57.23(11) ?
O2 Ga3 La 5_666 1_565 43.74(10) ?
O2 Ga3 La 6_556 1_565 107.99(13) ?
La Ga3 La 2 1_565 76.37(5) ?
O1 Ga3 La . 3_665 134.45(3) ?
O2 Ga3 La 4_566 3_665 107.99(13) ?
O2 Ga3 La 5_666 3_665 57.23(11) ?
O2 Ga3 La 6_556 3_665 43.74(10) ?
La Ga3 La 2 3_665 76.37(5) ?
La Ga3 La 1_565 3_665 76.37(5) ?
Ga3 O1 La . 1_566 110.68(7) ?
Ga3 O1 La . 2_556 110.68(7) ?
La O1 La 1_566 2_556 108.24(7) ?
Ga3 O1 La . 3_666 110.68(7) ?
La O1 La 1_566 3_666 108.24(7) ?
La O1 La 2_556 3_666 108.24(7) ?
Ga3 O2 Ga2 4_666 3_665 119.60(15) ?
Ga3 O2 La 4_666 3_666 105.13(12) ?
Ga2 O2 La 3_665 3_666 120.59(13) ?
Ga3 O2 La 4_666 1_556 90.39(12) ?
Ga2 O2 La 3_665 1_556 111.39(14) ?
La O2 La 3_666 1_556 104.85(9) ?
Ga2 O3 Ga1 3_665 . 114.59(13) ?
Ga2 O3 La 3_665 . 137.51(14) ?
Ga1 O3 La . . 104.68(9) ?
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
La O3 4 2.408(3) ?
La O3 . 2.408(3) ?
La O2 5_656 2.462(3) ?
La O2 2_654 2.462(3) ?
La O1 4_666 2.6226(17) ?
La O1 1_544 2.6226(17) ?
La O2 4_556 2.890(3) ?
La O2 1_554 2.890(3) ?
La Ga3 4_665 3.437(2) ?
La Ga3 1_545 3.437(2) ?
Ga1 O3 5 1.992(2) ?
Ga1 O3 . 1.992(2) ?
Ga1 O3 2 1.992(2) ?
Ga1 O3 4 1.992(2) ?
Ga1 O3 3 1.992(2) ?
Ga1 O3 6 1.992(2) ?
Ga2 O3 2_655 1.847(2) ?
Ga2 O3 5_656 1.847(2) ?
Ga2 O2 5_656 1.865(3) ?
Ga2 O2 2_655 1.865(3) ?
Ga3 O1 . 1.793(4) ?
Ga3 O2 4_566 1.841(3) ?
Ga3 O2 5_666 1.841(3) ?
Ga3 O2 6_556 1.841(3) ?
Ga3 La 2 3.437(2) ?
Ga3 La 1_565 3.437(2) ?
Ga3 La 3_665 3.437(2) ?
O1 La 1_566 2.6226(17) ?
O1 La 2_556 2.6226(17) ?
O1 La 3_666 2.6226(17) ?
O2 Ga3 4_666 1.841(3) ?
O2 Ga2 3_665 1.865(3) ?
O2 La 3_666 2.462(3) ?
O2 La 1_556 2.890(3) ?
O3 Ga2 3_665 1.847(2) ?
