data_[Ba4Fe2Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.1749]
_cell_length_b [4.4435]
_cell_length_c [4.9264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5142]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba2FeSe]
_chemical_formula_sum '[Ba4 Fe2 Se2]'
_cell_volume [265.6910]
_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  0.0113  0.0000  0.1120  1
  Ba  Ba1  2  0.2385  0.5000  0.6521  1
  Fe  Fe2  2  0.4521  0.0000  0.5618  1
  Se  Se3  2  0.2980  0.0000  0.1742  1
]