data_[Ta4Ir2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.8689]
_cell_length_b [3.3355]
_cell_length_c [10.9721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0795]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta2IrSe6]
_chemical_formula_sum '[Ta4 Ir2 Se12]'
_cell_volume [434.7047]
_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
[
  Ta  Ta0  4  0.1721  0.5000  0.2868  1.0
  Ir  Ir1  2  0.0000  0.0000  0.0000  1.0
  Se  Se2  4  0.0089  0.0000  0.2304  1.0
  Se  Se3  4  0.1694  0.5000  0.5360  1.0
  Se  Se4  4  0.2067  0.0000  0.1283  1.0
]