data_2010577_molecule_0
loop_
_publ_author_name
'Braun, Thomas P. '
'DiSalvo, Francis J.'
_publ_section_title
;
 Bismuth selenide iodide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e1
_journal_page_last               e2
_journal_volume                  56
_journal_year                    2000
_[local]_cod_src_chemical_formula_iupac 'Bi Se I'
_[local]_cod_src_chemical_formula_moiety 'Bi I Se'
_[local]_cod_src_chemical_formula_sum 'Bi I Se'
_[local]_cod_src_chemical_name_common 'Bismuth Selenide Iodide'
_[local]_cod_src_chemical_name_systematic
;
Bismuth Selenide Iodide
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_length_a                   8.6967(17)
_cell_length_b                   4.2205(8)
_cell_length_c                   10.574(2)
_cell_measurement_temperature    293(2)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_[local]_cod_src_refine_ls_R_factor_all .049
_[local]_cod_src_refine_ls_R_factor_gt .047
_[local]_cod_src_refine_ls_wR_factor_ref .123
_audit_creation_method
'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            'Bi2 I2 Se2'
_cod_data_source_file            cif_molecule_222.inp
_cod_data_source_block           2010577
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 62
_cod_molecule_is_polymer         yes
_cod_molecule_polymer_dimension  1
_cod_molecule_polymer_basis      0;1;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_refinement_flags
_atom_site_calc_flag
Bi1 Bi 0.871470 0.250000 0.372550 .0192(4) 1 S d
I1_1_645 I 1.014890 -0.250000 0.171850 .0196(5) 1 S d
I1_1_655 I 1.014890 0.750000 0.171850 .0196(5) 1 S d
I1_1_665 I 1.014890 1.750000 0.171850 .0196(5) 1 S d
I1_3_545 I 0.985110 -0.750000 0.828150 .0196(5) 1 S d
I1_3_555 I 0.985110 0.250000 0.828150 .0196(5) 1 S d
I1_3_565 I 0.985110 1.250000 0.828150 .0196(5) 1 S d
Bi1_1_545 Bi 0.871470 -0.750000 0.372550 .0192(4) 1 S d
Bi1_1_565 Bi 0.871470 1.250000 0.372550 .0192(4) 1 S d
Bi1_3_645 Bi 1.128530 -0.250000 0.627450 .0192(4) 1 S d
Bi1_3_655 Bi 1.128530 0.750000 0.627450 .0192(4) 1 S d
Bi1_3_665 Bi 1.128530 1.750000 0.627450 .0192(4) 1 S d
Se1_1_645 Se 1.169400 -0.750000 0.448500 .0156(6) 1 S d
Se1_1_655 Se 1.169400 0.250000 0.448500 .0156(6) 1 S d
Se1_1_665 Se 1.169400 1.250000 0.448500 .0156(6) 1 S d
Se1_3_545 Se 0.830600 -0.250000 0.551500 .0156(6) 1 S d
Se1_3_555 Se 0.830600 0.750000 0.551500 .0156(6) 1 S d
Se1_3_565 Se 0.830600 1.750000 0.551500 .0156(6) 1 S 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
Bi1 Bi1 1_555 1 x,y,z 555 0 0 0 4 2
I1_1_645 I1 1_645 1 x,y,z 645 1 -1 0 4 2
I1_1_655 I1 1_655 1 x,y,z 655 1 0 0 4 2
I1_1_665 I1 1_665 1 x,y,z 665 1 1 0 4 2
I1_3_545 I1 3_545 3 -x,y+1/2,-z 545 0 -1 0 4 2
I1_3_555 I1 3_555 3 -x,y+1/2,-z 555 0 0 0 4 2
I1_3_565 I1 3_565 3 -x,y+1/2,-z 565 0 1 0 4 2
Bi1_1_545 Bi1 1_545 1 x,y,z 545 0 -1 0 4 2
Bi1_1_565 Bi1 1_565 1 x,y,z 565 0 1 0 4 2
Bi1_3_645 Bi1 3_645 3 -x,y+1/2,-z 645 1 -1 0 4 2
Bi1_3_655 Bi1 3_655 3 -x,y+1/2,-z 655 1 0 0 4 2
Bi1_3_665 Bi1 3_665 3 -x,y+1/2,-z 665 1 1 0 4 2
Se1_1_645 Se1 1_645 1 x,y,z 645 1 -1 0 4 2
Se1_1_655 Se1 1_655 1 x,y,z 655 1 0 0 4 2
Se1_1_665 Se1 1_665 1 x,y,z 665 1 1 0 4 2
Se1_3_545 Se1 3_545 3 -x,y+1/2,-z 545 0 -1 0 4 2
Se1_3_555 Se1 3_555 3 -x,y+1/2,-z 555 0 0 0 4 2
Se1_3_565 Se1 3_565 3 -x,y+1/2,-z 565 0 1 0 4 2
loop_
_cod_molecule_transform_label
_cod_molecule_transform_symop
Bi1 x,-y+1/2,z
I1_1_645 x,-y+1/2,z
I1_1_655 x,-y+1/2,z
I1_1_665 x,-y+1/2,z
I1_3_545 x,-y+1/2,z
I1_3_555 x,-y+1/2,z
I1_3_565 x,-y+1/2,z
Bi1_1_545 x,-y+1/2,z
Bi1_1_565 x,-y+1/2,z
Bi1_3_645 x,-y+1/2,z
Bi1_3_655 x,-y+1/2,z
Bi1_3_665 x,-y+1/2,z
Se1_1_645 x,-y+1/2,z
Se1_1_655 x,-y+1/2,z
Se1_1_665 x,-y+1/2,z
Se1_3_545 x,-y+1/2,z
Se1_3_555 x,-y+1/2,z
Se1_3_565 x,-y+1/2,z
