data_1010246_molecule_0
_[local]_cod_src_chemical_name_systematic 'Lithium sulfate hydrate'
_[local]_cod_src_chemical_formula_structural 'Li2 S O4 (H2 O)'
_[local]_cod_src_chemical_formula_sum 'H2 Li2 O5 S'
_publ_section_title
;
The Crystal Structure of Lithium Sulphate Mono-Hydrate, Li~2~ S O~4~
(H~2~ O)
;
loop_
_publ_author_name
'Ziegler, G E'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_volume                  89
_journal_year                    1934
_journal_page_first              456
_journal_page_last               461
_cell_length_a                   5.43
_cell_length_b                   4.83
_cell_length_c                   8.14
_cell_angle_alpha                90
_cell_angle_beta                 107.58
_cell_angle_gamma                90
_audit_creation_method
'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            'O4 S'
_cod_data_source_file            cif_molecule_080.inp
_cod_data_source_block           1010246
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 4
_cod_molecule_is_polymer         no
loop_
_atom_type_symbol
_atom_type_oxidation_number
S6+ 6.000
O2- -2.000
Li1+ 1.000
H1+ 1.000
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_occupancy
_atom_site_calc_flag
O4 O2- 0.161000 0.306000 0.803000 1. d
S1 S6+ 0.208000 0.000000 0.789000 1. d
O1_1_545 O2- 0.153000 -0.139000 0.917000 1. d
O2_1_545 O2- 0.500000 -0.028000 0.808000 1. d
O3_1_545 O2- 0.078000 -0.078000 0.603000 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
O4 O4 1_555 1 x,y,z 555 0 0 0 2 1
S1 S1 1_555 1 x,y,z 555 0 0 0 2 1
O1_1_545 O1 1_545 1 x,y,z 545 0 -1 0 2 1
O2_1_545 O2 1_545 1 x,y,z 545 0 -1 0 2 1
O3_1_545 O3 1_545 1 x,y,z 545 0 -1 0 2 1
data_1010246_molecule_1
_[local]_cod_src_chemical_name_systematic 'Lithium sulfate hydrate'
_[local]_cod_src_chemical_formula_structural 'Li2 S O4 (H2 O)'
_[local]_cod_src_chemical_formula_sum 'H2 Li2 O5 S'
_publ_section_title
;
The Crystal Structure of Lithium Sulphate Mono-Hydrate, Li~2~ S O~4~
(H~2~ O)
;
loop_
_publ_author_name
'Ziegler, G E'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_volume                  89
_journal_year                    1934
_journal_page_first              456
_journal_page_last               461
_cell_length_a                   5.43
_cell_length_b                   4.83
_cell_length_c                   8.14
_cell_angle_alpha                90
_cell_angle_beta                 107.58
_cell_angle_gamma                90
_audit_creation_method
'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            O
_cod_data_source_file            cif_molecule_080.inp
_cod_data_source_block           1010246
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 4
_cod_molecule_is_polymer         no
loop_
_atom_type_symbol
_atom_type_oxidation_number
S6+ 6.000
O2- -2.000
Li1+ 1.000
H1+ 1.000
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_occupancy
_atom_site_calc_flag
O5 O2- 0.569000 0.472000 0.614000 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
O5 O5 1_555 1 x,y,z 555 0 0 0 2 1
data_1010246_molecule_2
_[local]_cod_src_chemical_name_systematic 'Lithium sulfate hydrate'
_[local]_cod_src_chemical_formula_structural 'Li2 S O4 (H2 O)'
_[local]_cod_src_chemical_formula_sum 'H2 Li2 O5 S'
_publ_section_title
;
The Crystal Structure of Lithium Sulphate Mono-Hydrate, Li~2~ S O~4~
(H~2~ O)
;
loop_
_publ_author_name
'Ziegler, G E'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_volume                  89
_journal_year                    1934
_journal_page_first              456
_journal_page_last               461
_cell_length_a                   5.43
_cell_length_b                   4.83
_cell_length_c                   8.14
_cell_angle_alpha                90
_cell_angle_beta                 107.58
_cell_angle_gamma                90
_audit_creation_method
'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            Li
_cod_data_source_file            cif_molecule_080.inp
_cod_data_source_block           1010246
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 4
_cod_molecule_is_polymer         no
loop_
_atom_type_symbol
_atom_type_oxidation_number
S6+ 6.000
O2- -2.000
Li1+ 1.000
H1+ 1.000
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_occupancy
_atom_site_calc_flag
Li1 Li1+ 0.931000 0.542000 0.614000 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_1010246_molecule_3
_[local]_cod_src_chemical_name_systematic 'Lithium sulfate hydrate'
_[local]_cod_src_chemical_formula_structural 'Li2 S O4 (H2 O)'
_[local]_cod_src_chemical_formula_sum 'H2 Li2 O5 S'
_publ_section_title
;
The Crystal Structure of Lithium Sulphate Mono-Hydrate, Li~2~ S O~4~
(H~2~ O)
;
loop_
_publ_author_name
'Ziegler, G E'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_volume                  89
_journal_year                    1934
_journal_page_first              456
_journal_page_last               461
_cell_length_a                   5.43
_cell_length_b                   4.83
_cell_length_c                   8.14
_cell_angle_alpha                90
_cell_angle_beta                 107.58
_cell_angle_gamma                90
_audit_creation_method
'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            Li
_cod_data_source_file            cif_molecule_080.inp
_cod_data_source_block           1010246
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 4
_cod_molecule_is_polymer         no
loop_
_atom_type_symbol
_atom_type_oxidation_number
S6+ 6.000
O2- -2.000
Li1+ 1.000
H1+ 1.000
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_occupancy
_atom_site_calc_flag
Li2 Li1+ 0.167000 0.478000 0.003000 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
