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# I-Y              # YI3 rt                                        # 1321890 #
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data_1321890
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Y I~3~'
_chemical_formula_sum                    'I3 Y'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            BiI₃,hR24,148
_chemical_formula_weight                 469.6

# Bibliographic data

_publ_section_title                      'Yttrium triiodide, YI₃'
_journal_coden_ASTM                      ACSEBH
_journal_name_full                       'Acta Crystallogr. E'
_journal_year                            2005
_journal_volume                          61
_journal_page_first                      i151
_journal_page_last                       i152
_journal_language                        English
loop_
 _publ_author_name
 _publ_author_address
'Jongen L.'
;
Cologne University
Institut fur Anorganische Chemie
Cologne
Germany
;
'Meyer G.'
;
Cologne University
Institut fur Anorganische Chemie
Cologne
Germany
;

# Standardized crystallographic data

_cell_length_a                           7.4864
_cell_length_b                           7.4864
_cell_length_c                           20.88
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             1013.5
_cell_formula_units_Z                    6
_space_group_IT_number                   148
_space_group_name_H-M_alt                'R -3 h'
loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x+y, -x, z'
 3 '-x, -y, -z'
 4 '-y, x-y, z'
 5 'x-y, x, -z'
 6 'y, -x+y, -z'
 7 '2/3+x, 1/3+y, 1/3+z'
 8 '2/3-x+y, 1/3-x, 1/3+z'
 9 '2/3-x, 1/3-y, 1/3-z'
 10 '2/3-y, 1/3+x-y, 1/3+z'
 11 '2/3+x-y, 1/3+x, 1/3-z'
 12 '2/3+y, 1/3-x+y, 1/3-z'
 13 '1/3+x, 2/3+y, 2/3+z'
 14 '1/3-x+y, 2/3-x, 2/3+z'
 15 '1/3-x, 2/3-y, 2/3-z'
 16 '1/3-y, 2/3+x-y, 2/3+z'
 17 '1/3+x-y, 2/3+x, 2/3-z'
 18 '1/3+y, 2/3-x+y, 2/3-z'
loop_
 _atom_type_symbol
 I
 Y
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
 I I 18 f 0.33442 0.01189 0.08312 1
 Y Y 6 c 0 0 0.16627 1


_exptl_crystal_colour                    colorless
_exptl_crystal_density_meas              ?
_exptl_crystal_density_diffrn            4.62
_cell_measurement_temperature            293
_cell_measurement_radiation              'X-rays, Mo Ka'
_cell_measurement_reflns_used            6289
_diffrn_ambient_temperature              293
_diffrn_measurement_device               'automatic diffractometer'
_diffrn_measurement_device_type          'STOE IPDS I'
_diffrn_radiation_type                   'X-rays, Mo Ka'
_diffrn_reflns_number                    3717
_exptl_absorpt_coefficient_mu            22.20
_exptl_absorpt_correction_type           yes
_computing_structure_solution
'starting values from the literature, Fourier synthesis'                      
_refine_ls_number_parameters             14
_refine_ls_number_reflns                 409
_refine_ls_R_factor_gt                   0.032
_refine_ls_wR_factor_gt                  0.090

# End of data set 1321890

