##############################################################################
#                                                                            #
# Cl-Ti            # TiCl3 rt trig1                                # 1715504 #
#                                                                            #
##############################################################################

data_1715504
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Ti Cl~3~'
_chemical_formula_sum                    'Cl3 Ti'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            BiI₃,hP8,162
_chemical_formula_weight                 154.3

# Bibliographic data

_publ_section_title
;
Il calcolo dell'intensita di diffrazione dei raggi X da parte di strutture denotanti disordine monodimensionale
;
_journal_coden_ASTM                      NUCIAD
_journal_name_full                       'Nuovo Cimento'
_journal_year                            1962
_journal_volume                          23
_journal_page_first                      502
_journal_page_last                       515
_journal_language                        Italian
loop_
 _publ_author_name
 _publ_author_address
'Allegra G.'
;
Milan Polytechnic University (Politecnico)
Istituto di Chimica Industriale
Milan
Italy
;

# Standardized crystallographic data

_cell_length_a                           6.14
_cell_length_b                           6.14
_cell_length_c                           5.85
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             191
_cell_formula_units_Z                    2
_space_group_IT_number                   162
_space_group_name_H-M_alt                'P -3 1 m'
loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x+y, -x, z'
 3 '-x+y, y, -z'
 4 '-x, -x+y, z'
 5 '-x, -y, -z'
 6 '-y, -x, -z'
 7 '-y, x-y, z'
 8 'x, x-y, -z'
 9 'x-y, -y, z'
 10 'x-y, x, -z'
 11 'y, -x+y, -z'
 12 'y, x, z'
loop_
 _atom_type_symbol
 Cl
 Ti
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
 Cl Cl 6 k 0.33333 0 0.25 1
 Ti Ti 2 c 0.333333 0.666667 0 1


_exptl_crystal_colour                    violet
_exptl_crystal_density_meas              ?
_exptl_crystal_density_diffrn            2.68
_cell_measurement_temperature            ?
_cell_measurement_radiation              ?
_cell_measurement_reflns_used            ?
_diffrn_ambient_temperature              ?
_diffrn_measurement_device               'Weissenberg photographs'
_diffrn_measurement_device_type          ?
_diffrn_radiation_type                   X-rays
_diffrn_reflns_number                    ?
_exptl_absorpt_coefficient_mu            ?
_exptl_absorpt_correction_type           ?
_computing_structure_solution            'crystal chemical considerations'
_refine_ls_number_parameters             ?
_refine_ls_number_reflns                 ?
_refine_ls_R_factor_gt                   ?
_refine_ls_wR_factor_gt                  ?

# End of data set 1715504

