#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/77/2017774.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_2017774
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_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         'Ga5.48 La3 O14 Ta0.03 Zr0.50'
_chemical_formula_sum            'Ga5.48 La3 O14 Ta0.03 Zr0.5'
_chemical_formula_weight         1073.18
_chemical_name_common            langtate
_chemical_name_systematic
;
 langtate
;
_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                   8.256(5)
_cell_length_b                   8.256(5)
_cell_length_c                   5.141(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      44
_cell_measurement_theta_min      4
_cell_volume                     303.5(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Four circle diffractometer'
_diffrn_measurement_method       τ-\2t
_diffrn_radiation_monochromator  Cu
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         Dhruva
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.99500
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            354
_diffrn_reflns_theta_full        44.09
_diffrn_reflns_theta_max         44.09
_diffrn_reflns_theta_min         3.99
_diffrn_standards_decay_%        <3%
_diffrn_standards_interval_count 25
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.014
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   datred
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    5.876
_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         0.603
_refine_diff_density_min         -0.709
_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       3.14(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         354
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0269
_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)+(0.0446P)²+0.3200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0707
_reflns_number_gt                341
_reflns_number_total             354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bp5031.cif
_cod_data_source_block           LGZrT
_cod_original_sg_symbol_H-M      'P 321'
_cod_original_formula_sum        'Ga5.48 La3 O14 Ta0.03 Zr0.50'
_cod_database_code               2017774
_cod_database_fobs_code          2017774
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 0.42582(18) 0.0000 0.0000 0.0096(4) Uani d S 1 . .
Ga Ga2 0.7583(2) 0.0000 0.5000 0.0103(4) Uani d SP 0.977(8) . .
Zr Zr2 0.7583(2) 0.0000 0.5000 0.0103(4) Uani d SP 0.026(5) . .
Ga Ga1 0.0000 0.0000 0.0000 0.0099(9) Uani d SP 0.55(4) . .
Zr Zr1 0.0000 0.0000 0.0000 0.0099(9) Uani d SP 0.42(5) . .
Ta Ta 0.0000 0.0000 0.0000 0.0099(9) Uani d SP 0.027(3) . .
Ga Ga3 0.3333 0.6667 0.5309(3) 0.0091(4) Uani d S 1 . .
O O1 0.3333 0.6667 0.1806(4) 0.0118(5) Uani d S 1 . .
O O2 0.4578(2) 0.3108(3) 0.3051(3) 0.0151(4) Uani d . 1 . .
O O3 0.2232(2) 0.0796(2) 0.7597(3) 0.0148(4) 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'
Zr Zr 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 1_554 4_556 68.42(8) ?
O3 La O2 1_554 2_655 138.94(6) ?
O3 La O2 4_556 2_655 107.62(6) ?
O3 La O2 1_554 5_655 107.62(6) ?
O3 La O2 4_556 5_655 138.94(6) ?
O2 La O2 2_655 5_655 100.58(9) ?
O3 La O1 1_554 4_665 78.41(5) ?
O3 La O1 4_556 4_665 125.87(6) ?
O2 La O1 2_655 4_665 71.88(6) ?
O2 La O1 5_655 4_665 90.78(5) ?
O3 La O1 1_554 1_545 125.87(6) ?
O3 La O1 4_556 1_545 78.41(5) ?
O2 La O1 2_655 1_545 90.78(5) ?
O2 La O1 5_655 1_545 71.88(6) ?
O1 La O1 4_665 1_545 153.07(6) ?
O3 La O2 1_554 4 67.30(6) ?
O3 La O2 4_556 4 78.78(6) ?
O2 La O2 2_655 4 153.75(5) ?
O2 La O2 5_655 4 63.36(6) ?
O1 La O2 4_665 4 125.76(6) ?
O1 La O2 1_545 4 65.11(5) ?
O3 La O2 1_554 . 78.78(6) ?
O3 La O2 4_556 . 67.30(6) ?
O2 La O2 2_655 . 63.36(6) ?
O2 La O2 5_655 . 153.75(5) ?
O1 La O2 4_665 . 65.11(5) ?
O1 La O2 1_545 . 125.76(6) ?
O2 La O2 4 . 138.91(8) ?
O3 La Ga3 1_554 4_666 109.98(5) ?
O3 La Ga3 4_556 4_666 87.27(5) ?
O2 La Ga3 2_655 4_666 31.01(3) ?
O2 La Ga3 5_655 4_666 129.04(6) ?
O1 La Ga3 4_665 4_666 65.09(6) ?
O1 La Ga3 1_545 4_666 109.78(6) ?
O2 La Ga3 4 4_666 165.82(5) ?
O2 La Ga3 . 4_666 32.36(3) ?
O3 La Ga3 1_554 1_544 87.27(5) ?
O3 La Ga3 4_556 1_544 109.98(5) ?
O2 La Ga3 2_655 1_544 129.04(6) ?
O2 La Ga3 5_655 1_544 31.01(3) ?
O1 La Ga3 4_665 1_544 109.78(6) ?
O1 La Ga3 1_545 1_544 65.09(6) ?
O2 La Ga3 4 1_544 32.36(3) ?
O2 La Ga3 . 1_544 165.82(5) ?
Ga3 La Ga3 4_666 1_544 159.52(5) ?
O3 Ga2 O3 2_655 5_656 132.25(14) ?
O3 Ga2 O2 2_655 5_656 100.35(8) ?
O3 Ga2 O2 5_656 5_656 109.28(7) ?
O3 Ga2 O2 2_655 2_655 109.28(7) ?
O3 Ga2 O2 5_656 2_655 100.35(8) ?
O2 Ga2 O2 5_656 2_655 101.93(15) ?
O3 Ga1 O3 3_554 6_556 165.09(9) ?
O3 Ga1 O3 3_554 4_556 104.22(10) ?
O3 Ga1 O3 6_556 4_556 86.98(7) ?
O3 Ga1 O3 3_554 2_554 86.98(7) ?
O3 Ga1 O3 6_556 2_554 83.87(9) ?
O3 Ga1 O3 4_556 2_554 165.09(9) ?
O3 Ga1 O3 3_554 1_554 86.98(7) ?
O3 Ga1 O3 6_556 1_554 104.22(10) ?
O3 Ga1 O3 4_556 1_554 83.87(9) ?
O3 Ga1 O3 2_554 1_554 86.98(7) ?
O3 Ga1 O3 3_554 5_556 83.87(9) ?
O3 Ga1 O3 6_556 5_556 86.98(7) ?
O3 Ga1 O3 4_556 5_556 86.98(7) ?
O3 Ga1 O3 2_554 5_556 104.22(10) ?
O3 Ga1 O3 1_554 5_556 165.09(9) ?
O1 Ga3 O2 . 4_566 117.21(7) ?
O1 Ga3 O2 . 5_666 117.21(7) ?
O2 Ga3 O2 4_566 5_666 100.74(9) ?
O1 Ga3 O2 . 6_556 117.21(7) ?
O2 Ga3 O2 4_566 6_556 100.74(9) ?
O2 Ga3 O2 5_666 6_556 100.74(9) ?
O1 Ga3 Zr2 . 2 87.15(3) ?
O2 Ga3 Zr2 4_566 2 30.64(5) ?
O2 Ga3 Zr2 5_666 2 112.42(7) ?
O2 Ga3 Zr2 6_556 2 123.17(7) ?
O1 Ga3 Zr2 . 1_565 87.15(3) ?
O2 Ga3 Zr2 4_566 1_565 123.17(7) ?
O2 Ga3 Zr2 5_666 1_565 30.64(5) ?
O2 Ga3 Zr2 6_556 1_565 112.42(7) ?
Zr2 Ga3 Zr2 2 1_565 119.755(5) ?
O1 Ga3 Zr2 . 3_665 87.15(3) ?
O2 Ga3 Zr2 4_566 3_665 112.42(7) ?
O2 Ga3 Zr2 5_666 3_665 123.17(7) ?
O2 Ga3 Zr2 6_556 3_665 30.64(5) ?
Zr2 Ga3 Zr2 2 3_665 119.755(5) ?
Zr2 Ga3 Zr2 1_565 3_665 119.755(5) ?
O1 Ga3 La . 1_566 134.42(3) ?
O2 Ga3 La 4_566 1_566 57.47(7) ?
O2 Ga3 La 5_666 1_566 43.29(6) ?
O2 Ga3 La 6_556 1_566 107.80(9) ?
Zr2 Ga3 La 2 1_566 73.71(3) ?
Zr2 Ga3 La 1_565 1_566 68.79(3) ?
Zr2 Ga3 La 3_665 1_566 138.29(5) ?
O1 Ga3 La . 2_556 134.42(3) ?
O2 Ga3 La 4_566 2_556 43.29(6) ?
O2 Ga3 La 5_666 2_556 107.80(9) ?
O2 Ga3 La 6_556 2_556 57.47(7) ?
Zr2 Ga3 La 2 2_556 68.79(3) ?
Zr2 Ga3 La 1_565 2_556 138.29(5) ?
Zr2 Ga3 La 3_665 2_556 73.71(3) ?
La Ga3 La 1_566 2_556 76.42(5) ?
O1 Ga3 La . 3_666 134.42(3) ?
O2 Ga3 La 4_566 3_666 107.80(9) ?
O2 Ga3 La 5_666 3_666 57.47(7) ?
O2 Ga3 La 6_556 3_666 43.29(6) ?
Zr2 Ga3 La 2 3_666 138.29(5) ?
Zr2 Ga3 La 1_565 3_666 73.71(3) ?
Zr2 Ga3 La 3_665 3_666 68.79(3) ?
La Ga3 La 1_566 3_666 76.42(5) ?
La Ga3 La 2_556 3_666 76.42(5) ?
Ga3 O1 La . 2 110.67(4) ?
Ga3 O1 La . 1_565 110.67(4) ?
La O1 La 2 1_565 108.24(5) ?
Ga3 O1 La . 3_665 110.67(4) ?
La O1 La 2 3_665 108.24(5) ?
La O1 La 1_565 3_665 108.24(5) ?
Ga3 O2 Zr2 4_666 3_665 119.17(10) ?
Ga3 O2 Ga2 4_666 3_665 119.17(10) ?
Zr2 O2 Ga2 3_665 3_665 0.00(6) ?
Ga3 O2 La 4_666 3_665 105.70(8) ?
Zr2 O2 La 3_665 3_665 120.29(8) ?
Ga2 O2 La 3_665 3_665 120.29(8) ?
Ga3 O2 La 4_666 . 90.17(8) ?
Zr2 O2 La 3_665 . 111.63(9) ?
Ga2 O2 La 3_665 . 111.63(9) ?
La O2 La 3_665 . 105.07(6) ?
Zr2 O3 Ga2 3_665 3_665 0.00(10) ?
Zr2 O3 Ta 3_665 1_556 114.03(8) ?
Ga2 O3 Ta 3_665 1_556 114.03(8) ?
Zr2 O3 Zr1 3_665 1_556 114.03(8) ?
Ga2 O3 Zr1 3_665 1_556 114.03(8) ?
Ta O3 Zr1 1_556 1_556 0.0 ?
Zr2 O3 Ga1 3_665 1_556 114.03(8) ?
Ga2 O3 Ga1 3_665 1_556 114.03(8) ?
Ta O3 Ga1 1_556 1_556 0.0 ?
Zr1 O3 Ga1 1_556 1_556 0.0 ?
Zr2 O3 La 3_665 1_556 138.60(9) ?
Ga2 O3 La 3_665 1_556 138.60(9) ?
Ta O3 La 1_556 1_556 103.86(7) ?
Zr1 O3 La 1_556 1_556 103.86(7) ?
Ga1 O3 La 1_556 1_556 103.86(7) ?
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 1_554 2.420(2) ?
La O3 4_556 2.420(2) ?
La O2 2_655 2.454(2) ?
La O2 5_655 2.454(2) ?
La O1 4_665 2.6301(17) ?
La O1 1_545 2.6301(17) ?
La O2 4 2.905(2) ?
La O2 . 2.905(2) ?
La Ga3 4_666 3.4453(18) ?
La Ga3 1_544 3.4453(18) ?
Ga2 O3 2_655 1.8417(17) ?
Ga2 O3 5_656 1.8417(17) ?
Ga2 O2 5_656 1.869(2) ?
Ga2 O2 2_655 1.869(2) ?
Ga1 O3 3_554 2.0357(17) ?
Ga1 O3 6_556 2.0357(17) ?
Ga1 O3 4_556 2.0357(17) ?
Ga1 O3 2_554 2.0357(17) ?
Ga1 O3 1_554 2.0357(17) ?
Ga1 O3 5_556 2.0357(17) ?
Ga3 O1 . 1.801(3) ?
Ga3 O2 4_566 1.8438(19) ?
Ga3 O2 5_666 1.8438(19) ?
Ga3 O2 6_556 1.8438(19) ?
Ga3 Zr2 2 3.202(2) ?
Ga3 Zr2 1_565 3.202(2) ?
Ga3 Zr2 3_665 3.202(2) ?
Ga3 La 1_566 3.4453(18) ?
Ga3 La 2_556 3.4453(18) ?
Ga3 La 3_666 3.4453(18) ?
O1 La 2 2.6301(17) ?
O1 La 1_565 2.6301(17) ?
O1 La 3_665 2.6301(17) ?
O2 Ga3 4_666 1.8438(19) ?
O2 Zr2 3_665 1.869(2) ?
O2 Ga2 3_665 1.869(2) ?
O2 La 3_665 2.454(2) ?
O3 Zr2 3_665 1.8417(17) ?
O3 Ga2 3_665 1.8417(17) ?
O3 Ta 1_556 2.0357(17) ?
O3 Zr1 1_556 2.0357(17) ?
O3 Ga1 1_556 2.0357(17) ?
O3 La 1_556 2.420(2) ?
