data_[Tc4Ir2Se4]
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 [P4/mbm]
_cell_length_a [7.1567]
_cell_length_b [7.1567]
_cell_length_c [3.0893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Tc2IrSe2]
_chemical_formula_sum '[Tc4 Ir2 Se4]'
_cell_volume [158.2283]
_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  4  0.1438  0.3562  0.0000  1
  Ir  Ir1  2  0.0000  0.0000  0.0000  1
  Se  Se2  4  0.1502  0.6502  0.5000  1
]