data_1524708
_publ_section_title
;
 Die Kristallstruktur von Tl Fe Se2 und Tl Fe S2
;
_journal_name_full
;
Monatshefte fuer Chemie und verwandte Teile anderer Wissenschaften (109,1978-)
;
_journal_page_first              1045
_journal_page_last               1055
_journal_volume                  110
_journal_year                    1979
_chemical_formula_sum            'Fe Se2 Tl'
_chemical_name_systematic        'Tl Fe Se2'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.165
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.973
_cell_length_b                   5.49
_cell_length_c                   7.1105
_cell_volume                     412.044
_citation_journal_id_ASTM        MOCMB7
_cod_data_source_file            Klepp_MOCMB7_1979_298.cif
_cod_data_source_block           Fe1Se2Tl1
_cod_original_cell_volume        412.0435
_cod_chemical_formula_sum_orig   'Fe1 Se2 Tl1'
_cod_database_code               1524708
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,-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
Se1 Se-2 0.5357 0 0.2899 1 0.0
Tl1 Tl+1 0.1752 0 0.6314 1 0.0
Fe1 Fe+3 0 0.2493 0 1 0.0
Se2 Se-2 0.1783 0 0.0907 1 0.0
