data_2242045_molecule_0
loop_
_publ_author_name
'Smith, Robert W.'
'Holman, Darien'
'Villa, Eric M.'
_publ_section_title
;
 Crystal structure of Li~3~Ga(BO~3~)~2~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              456
_journal_page_last               458
_journal_volume                  73
_journal_year                    2017
_[local]_cod_src_chemical_formula_iupac 'Li3 Ga (B O3)2'
_[local]_cod_src_chemical_formula_moiety 'B2 Ga Li3 O6'
_[local]_cod_src_chemical_formula_sum 'B2 Ga Li3 O6'
_[local]_cod_src_chemical_name_common 'Lithium gallium borate'
_[local]_cod_src_chemical_name_systematic
;
Trilithium gallium bis(orthoborate)
;
_cell_angle_alpha                73.346(6)
_cell_angle_beta                 89.701(5)
_cell_angle_gamma                89.698(5)
_cell_length_a                   4.8731(3)
_cell_length_b                   6.2429(4)
_cell_length_c                   8.0130(5)
_cell_measurement_temperature    293(2)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.501
_[local]_cod_src_refine_ls_R_factor_all 0.0326
_[local]_cod_src_refine_ls_R_factor_gt 0.0279
_[local]_cod_src_refine_ls_wR_factor_gt 0.0641
_[local]_cod_src_refine_ls_wR_factor_ref 0.0667
_audit_creation_method
'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            'B4 Ga2 O12'
_cod_data_source_file            cif_molecule_226.inp
_cod_data_source_block           2242045
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 2
_cod_molecule_is_polymer         yes
_cod_molecule_polymer_dimension  1
_cod_molecule_polymer_basis      1;0;0
loop_
_space_group_symop_operation_xyz
'x, 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_occupancy
_atom_site_calc_flag
B1 B 0.169100 0.013500 0.745400 0.0088(5) 1 d
B2 B 0.663100 0.501400 0.248900 0.0094(5) 1 d
O1 O 0.303700 0.139100 0.595800 0.0116(4) 1 d
O4 O 0.795300 0.354700 0.390000 0.0117(4) 1 d
O5 O 0.383300 0.552900 0.272700 0.0100(4) 1 d
O6 O 0.792100 0.585300 0.096700 0.0120(4) 1 d
Ga1 Ga 0.659370 0.229510 0.609060 0.00968(10) 1 d
B1_1_455 B -0.830900 0.013500 0.745400 0.0088(5) 1 d
B1_1_655 B 1.169100 0.013500 0.745400 0.0088(5) 1 d
B1_2_455 B -0.169100 0.986500 0.254600 0.0088(5) 1 d
B1_2_555 B 0.830900 0.986500 0.254600 0.0088(5) 1 d
B1_2_655 B 1.830900 0.986500 0.254600 0.0088(5) 1 d
B2_1_455 B -0.336900 0.501400 0.248900 0.0094(5) 1 d
B2_1_655 B 1.663100 0.501400 0.248900 0.0094(5) 1 d
B2_2_455 B -0.663100 0.498600 0.751100 0.0094(5) 1 d
B2_2_555 B 0.336900 0.498600 0.751100 0.0094(5) 1 d
B2_2_655 B 1.336900 0.498600 0.751100 0.0094(5) 1 d
O1_1_455 O -0.696300 0.139100 0.595800 0.0116(4) 1 d
O1_1_655 O 1.303700 0.139100 0.595800 0.0116(4) 1 d
O1_2_455 O -0.303700 0.860900 0.404200 0.0116(4) 1 d
O1_2_555 O 0.696300 0.860900 0.404200 0.0116(4) 1 d
O1_2_655 O 1.696300 0.860900 0.404200 0.0116(4) 1 d
O2_1_445 O -0.120200 -0.002800 0.731700 0.0101(4) 1 d
O2_1_545 O 0.879800 -0.002800 0.731700 0.0101(4) 1 d
O2_1_645 O 1.879800 -0.002800 0.731700 0.0101(4) 1 d
O2_2_465 O -0.879800 1.002800 0.268300 0.0101(4) 1 d
O2_2_565 O 0.120200 1.002800 0.268300 0.0101(4) 1 d
O2_2_665 O 1.120200 1.002800 0.268300 0.0101(4) 1 d
O3_1_445 O -0.702200 -0.083000 0.895500 0.0109(4) 1 d
O3_1_545 O 0.297800 -0.083000 0.895500 0.0109(4) 1 d
O3_1_645 O 1.297800 -0.083000 0.895500 0.0109(4) 1 d
O3_2_465 O -0.297800 1.083000 0.104500 0.0109(4) 1 d
O3_2_565 O 0.702200 1.083000 0.104500 0.0109(4) 1 d
O3_2_665 O 1.702200 1.083000 0.104500 0.0109(4) 1 d
O4_1_455 O -0.204700 0.354700 0.390000 0.0117(4) 1 d
O4_1_655 O 1.795300 0.354700 0.390000 0.0117(4) 1 d
O4_2_455 O -0.795300 0.645300 0.610000 0.0117(4) 1 d
O4_2_555 O 0.204700 0.645300 0.610000 0.0117(4) 1 d
O4_2_655 O 1.204700 0.645300 0.610000 0.0117(4) 1 d
O5_1_455 O -0.616700 0.552900 0.272700 0.0100(4) 1 d
O5_1_655 O 1.383300 0.552900 0.272700 0.0100(4) 1 d
O5_2_455 O -0.383300 0.447100 0.727300 0.0100(4) 1 d
O5_2_555 O 0.616700 0.447100 0.727300 0.0100(4) 1 d
O5_2_655 O 1.616700 0.447100 0.727300 0.0100(4) 1 d
O6_1_455 O -0.207900 0.585300 0.096700 0.0120(4) 1 d
O6_1_655 O 1.792100 0.585300 0.096700 0.0120(4) 1 d
O6_2_455 O -0.792100 0.414700 0.903300 0.0120(4) 1 d
O6_2_555 O 0.207900 0.414700 0.903300 0.0120(4) 1 d
O6_2_655 O 1.207900 0.414700 0.903300 0.0120(4) 1 d
Ga1_1_455 Ga -0.340630 0.229510 0.609060 0.00968(10) 1 d
Ga1_1_655 Ga 1.659370 0.229510 0.609060 0.00968(10) 1 d
Ga1_2_455 Ga -0.659370 0.770490 0.390940 0.00968(10) 1 d
Ga1_2_555 Ga 0.340630 0.770490 0.390940 0.00968(10) 1 d
Ga1_2_655 Ga 1.340630 0.770490 0.390940 0.00968(10) 1 d
loop_
_cod_molecule_atom_label
_cod_molecule_atom_orig_label
_cod_molecule_atom_symmetry
_cod_molecule_atom_symop_id
_cod_molecule_atom_symop_xyz
_cod_molecule_atom_transl_id
_cod_molecule_atom_transl_x
_cod_molecule_atom_transl_y
_cod_molecule_atom_transl_z
_cod_molecule_atom_mult
_cod_molecule_atom_mult_ratio
B1 B1 1_555 1 x,y,z 555 0 0 0 2 1
B2 B2 1_555 1 x,y,z 555 0 0 0 2 1
O1 O1 1_555 1 x,y,z 555 0 0 0 2 1
O4 O4 1_555 1 x,y,z 555 0 0 0 2 1
O5 O5 1_555 1 x,y,z 555 0 0 0 2 1
O6 O6 1_555 1 x,y,z 555 0 0 0 2 1
Ga1 Ga1 1_555 1 x,y,z 555 0 0 0 2 1
B1_1_455 B1 1_455 1 x,y,z 455 -1 0 0 2 1
B1_1_655 B1 1_655 1 x,y,z 655 1 0 0 2 1
B1_2_455 B1 2_455 2 -x,-y,-z 455 -1 0 0 2 1
B1_2_555 B1 2_555 2 -x,-y,-z 555 0 0 0 2 1
B1_2_655 B1 2_655 2 -x,-y,-z 655 1 0 0 2 1
B2_1_455 B2 1_455 1 x,y,z 455 -1 0 0 2 1
B2_1_655 B2 1_655 1 x,y,z 655 1 0 0 2 1
B2_2_455 B2 2_455 2 -x,-y,-z 455 -1 0 0 2 1
B2_2_555 B2 2_555 2 -x,-y,-z 555 0 0 0 2 1
B2_2_655 B2 2_655 2 -x,-y,-z 655 1 0 0 2 1
O1_1_455 O1 1_455 1 x,y,z 455 -1 0 0 2 1
O1_1_655 O1 1_655 1 x,y,z 655 1 0 0 2 1
O1_2_455 O1 2_455 2 -x,-y,-z 455 -1 0 0 2 1
O1_2_555 O1 2_555 2 -x,-y,-z 555 0 0 0 2 1
O1_2_655 O1 2_655 2 -x,-y,-z 655 1 0 0 2 1
O2_1_445 O2 1_445 1 x,y,z 445 -1 -1 0 2 1
O2_1_545 O2 1_545 1 x,y,z 545 0 -1 0 2 1
O2_1_645 O2 1_645 1 x,y,z 645 1 -1 0 2 1
O2_2_465 O2 2_465 2 -x,-y,-z 465 -1 1 0 2 1
O2_2_565 O2 2_565 2 -x,-y,-z 565 0 1 0 2 1
O2_2_665 O2 2_665 2 -x,-y,-z 665 1 1 0 2 1
O3_1_445 O3 1_445 1 x,y,z 445 -1 -1 0 2 1
O3_1_545 O3 1_545 1 x,y,z 545 0 -1 0 2 1
O3_1_645 O3 1_645 1 x,y,z 645 1 -1 0 2 1
O3_2_465 O3 2_465 2 -x,-y,-z 465 -1 1 0 2 1
O3_2_565 O3 2_565 2 -x,-y,-z 565 0 1 0 2 1
O3_2_665 O3 2_665 2 -x,-y,-z 665 1 1 0 2 1
O4_1_455 O4 1_455 1 x,y,z 455 -1 0 0 2 1
O4_1_655 O4 1_655 1 x,y,z 655 1 0 0 2 1
O4_2_455 O4 2_455 2 -x,-y,-z 455 -1 0 0 2 1
O4_2_555 O4 2_555 2 -x,-y,-z 555 0 0 0 2 1
O4_2_655 O4 2_655 2 -x,-y,-z 655 1 0 0 2 1
O5_1_455 O5 1_455 1 x,y,z 455 -1 0 0 2 1
O5_1_655 O5 1_655 1 x,y,z 655 1 0 0 2 1
O5_2_455 O5 2_455 2 -x,-y,-z 455 -1 0 0 2 1
O5_2_555 O5 2_555 2 -x,-y,-z 555 0 0 0 2 1
O5_2_655 O5 2_655 2 -x,-y,-z 655 1 0 0 2 1
O6_1_455 O6 1_455 1 x,y,z 455 -1 0 0 2 1
O6_1_655 O6 1_655 1 x,y,z 655 1 0 0 2 1
O6_2_455 O6 2_455 2 -x,-y,-z 455 -1 0 0 2 1
O6_2_555 O6 2_555 2 -x,-y,-z 555 0 0 0 2 1
O6_2_655 O6 2_655 2 -x,-y,-z 655 1 0 0 2 1
Ga1_1_455 Ga1 1_455 1 x,y,z 455 -1 0 0 2 1
Ga1_1_655 Ga1 1_655 1 x,y,z 655 1 0 0 2 1
Ga1_2_455 Ga1 2_455 2 -x,-y,-z 455 -1 0 0 2 1
Ga1_2_555 Ga1 2_555 2 -x,-y,-z 555 0 0 0 2 1
Ga1_2_655 Ga1 2_655 2 -x,-y,-z 655 1 0 0 2 1
data_2242045_molecule_1
loop_
_publ_author_name
'Smith, Robert W.'
'Holman, Darien'
'Villa, Eric M.'
_publ_section_title
;
 Crystal structure of Li~3~Ga(BO~3~)~2~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              456
_journal_page_last               458
_journal_volume                  73
_journal_year                    2017
_[local]_cod_src_chemical_formula_iupac 'Li3 Ga (B O3)2'
_[local]_cod_src_chemical_formula_moiety 'B2 Ga Li3 O6'
_[local]_cod_src_chemical_formula_sum 'B2 Ga Li3 O6'
_[local]_cod_src_chemical_name_common 'Lithium gallium borate'
_[local]_cod_src_chemical_name_systematic
;
Trilithium gallium bis(orthoborate)
;
_cell_angle_alpha                73.346(6)
_cell_angle_beta                 89.701(5)
_cell_angle_gamma                89.698(5)
_cell_length_a                   4.8731(3)
_cell_length_b                   6.2429(4)
_cell_length_c                   8.0130(5)
_cell_measurement_temperature    293(2)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.501
_[local]_cod_src_refine_ls_R_factor_all 0.0326
_[local]_cod_src_refine_ls_R_factor_gt 0.0279
_[local]_cod_src_refine_ls_wR_factor_gt 0.0641
_[local]_cod_src_refine_ls_wR_factor_ref 0.0667
_audit_creation_method
'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            Li
_cod_data_source_file            cif_molecule_226.inp
_cod_data_source_block           2242045
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 2
_cod_molecule_is_polymer         no
loop_
_space_group_symop_operation_xyz
'x, 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_occupancy
_atom_site_calc_flag
Li1 Li 0.182800 0.628300 0.041400 0.0154(10) 1 d
loop_
_cod_molecule_atom_label
_cod_molecule_atom_orig_label
_cod_molecule_atom_symmetry
_cod_molecule_atom_symop_id
_cod_molecule_atom_symop_xyz
_cod_molecule_atom_transl_id
_cod_molecule_atom_transl_x
_cod_molecule_atom_transl_y
_cod_molecule_atom_transl_z
_cod_molecule_atom_mult
_cod_molecule_atom_mult_ratio
Li1 Li1 1_555 1 x,y,z 555 0 0 0 2 1
data_2242045_molecule_2
loop_
_publ_author_name
'Smith, Robert W.'
'Holman, Darien'
'Villa, Eric M.'
_publ_section_title
;
 Crystal structure of Li~3~Ga(BO~3~)~2~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              456
_journal_page_last               458
_journal_volume                  73
_journal_year                    2017
_[local]_cod_src_chemical_formula_iupac 'Li3 Ga (B O3)2'
_[local]_cod_src_chemical_formula_moiety 'B2 Ga Li3 O6'
_[local]_cod_src_chemical_formula_sum 'B2 Ga Li3 O6'
_[local]_cod_src_chemical_name_common 'Lithium gallium borate'
_[local]_cod_src_chemical_name_systematic
;
Trilithium gallium bis(orthoborate)
;
_cell_angle_alpha                73.346(6)
_cell_angle_beta                 89.701(5)
_cell_angle_gamma                89.698(5)
_cell_length_a                   4.8731(3)
_cell_length_b                   6.2429(4)
_cell_length_c                   8.0130(5)
_cell_measurement_temperature    293(2)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.501
_[local]_cod_src_refine_ls_R_factor_all 0.0326
_[local]_cod_src_refine_ls_R_factor_gt 0.0279
_[local]_cod_src_refine_ls_wR_factor_gt 0.0641
_[local]_cod_src_refine_ls_wR_factor_ref 0.0667
_audit_creation_method
'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            Li
_cod_data_source_file            cif_molecule_226.inp
_cod_data_source_block           2242045
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 2
_cod_molecule_is_polymer         no
loop_
_space_group_symop_operation_xyz
'x, 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_occupancy
_atom_site_calc_flag
Li2 Li 0.164500 0.273800 0.367000 0.0143(9) 1 d
loop_
_cod_molecule_atom_label
_cod_molecule_atom_orig_label
_cod_molecule_atom_symmetry
_cod_molecule_atom_symop_id
_cod_molecule_atom_symop_xyz
_cod_molecule_atom_transl_id
_cod_molecule_atom_transl_x
_cod_molecule_atom_transl_y
_cod_molecule_atom_transl_z
_cod_molecule_atom_mult
_cod_molecule_atom_mult_ratio
Li2 Li2 1_555 1 x,y,z 555 0 0 0 2 1
data_2242045_molecule_3
loop_
_publ_author_name
'Smith, Robert W.'
'Holman, Darien'
'Villa, Eric M.'
_publ_section_title
;
 Crystal structure of Li~3~Ga(BO~3~)~2~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              456
_journal_page_last               458
_journal_volume                  73
_journal_year                    2017
_[local]_cod_src_chemical_formula_iupac 'Li3 Ga (B O3)2'
_[local]_cod_src_chemical_formula_moiety 'B2 Ga Li3 O6'
_[local]_cod_src_chemical_formula_sum 'B2 Ga Li3 O6'
_[local]_cod_src_chemical_name_common 'Lithium gallium borate'
_[local]_cod_src_chemical_name_systematic
;
Trilithium gallium bis(orthoborate)
;
_cell_angle_alpha                73.346(6)
_cell_angle_beta                 89.701(5)
_cell_angle_gamma                89.698(5)
_cell_length_a                   4.8731(3)
_cell_length_b                   6.2429(4)
_cell_length_c                   8.0130(5)
_cell_measurement_temperature    293(2)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.501
_[local]_cod_src_refine_ls_R_factor_all 0.0326
_[local]_cod_src_refine_ls_R_factor_gt 0.0279
_[local]_cod_src_refine_ls_wR_factor_gt 0.0641
_[local]_cod_src_refine_ls_wR_factor_ref 0.0667
_audit_creation_method
'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            Li
_cod_data_source_file            cif_molecule_226.inp
_cod_data_source_block           2242045
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 2
_cod_molecule_is_polymer         no
loop_
_space_group_symop_operation_xyz
'x, 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_occupancy
_atom_site_calc_flag
Li3 Li 0.683900 0.878500 0.960100 0.0159(10) 1 d
loop_
_cod_molecule_atom_label
_cod_molecule_atom_orig_label
_cod_molecule_atom_symmetry
_cod_molecule_atom_symop_id
_cod_molecule_atom_symop_xyz
_cod_molecule_atom_transl_id
_cod_molecule_atom_transl_x
_cod_molecule_atom_transl_y
_cod_molecule_atom_transl_z
_cod_molecule_atom_mult
_cod_molecule_atom_mult_ratio
Li3 Li3 1_555 1 x,y,z 555 0 0 0 2 1
