data_1526502
_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            8
_cell_length_a                   22.9525
_cell_length_b                   4.0789
_cell_length_c                   6.4761
_cell_volume                     606.299
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Jobic_JSSCBI_2001_1740.cif
_cod_data_source_block           Ir1Te2
_cod_original_cell_volume        606.2986
_cod_chemical_formula_sum_orig   'Ir1 Te2'
_cod_database_code               1526502
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
Te4 Te-2 0.9911 0.25 0.2784 1 0.0
Te3 Te-1 0.7594 0.25 0.3112 1 0.0
Ir1 Ir+3 0.0758 0.25 0.568 1 0.0
Ir2 Ir+3 0.3057 0.25 0.5605 1 0.0
Te1 Te-1 0.3635 0.25 0.923 1 0.0
Te2 Te-2 0.6218 0.25 0.5512 1 0.0
