data_[Tc2Ir2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tc  1.9000  1.3500  0.7417
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.7919]
_cell_length_b [3.0763]
_cell_length_c [6.2527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1632]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TcIrSe2]
_chemical_formula_sum '[Tc2 Ir2 Se4]'
_cell_volume [187.5832]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Tc  Tc0  2  0.0295  0.5000  0.3897  1
  Ir  Ir1  2  0.3083  0.5000  0.3850  1
  Se  Se2  2  0.1954  0.0000  0.6284  1
  Se  Se3  2  0.4668  0.5000  0.0969  1
]