data_[Ba2Ir2Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7995]
_cell_length_b [4.4335]
_cell_length_c [8.7675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0388]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaIrSe]
_chemical_formula_sum '[Ba2 Ir2 Se2]'
_cell_volume [180.1713]
_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
[
  Ba  Ba0  2  0.1273  0.7500  0.2545  1
  Ir  Ir1  2  0.4926  0.7500  0.9449  1
  Se  Se2  2  0.3279  0.7500  0.6576  1
]