data_1526498
_publ_section_title
;
 Theoretical study of possible iridium ditelluride phases attainable under
 high pressure
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              63
_journal_page_last               68
_journal_volume                  162
_journal_year                    2001
_chemical_formula_sum            'Ir Te2'
_chemical_name_systematic        'Ir Te2'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5116
_cell_length_b                   4.0671
_cell_length_c                   5.5275
_cell_volume                     303.753
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Jobic_JSSCBI_2001_1738.cif
_cod_data_source_block           Ir1Te2
_cod_original_cell_volume        303.7529
_cod_chemical_formula_sum_orig   'Ir1 Te2'
_cod_database_code               1526498
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,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_U_iso_or_equiv
Te1 Te-1 0.3081 0.25 0.1998 1 0.0
Ir1 Ir+3 0.1346 0.25 0.978 1 0.0
Te2 Te-1 0.9484 0.25 0.7712 1 0.0
