data_[Ba2Y4Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7723]
_cell_length_b [11.9773]
_cell_length_c [3.8961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3589]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaY2Se]
_chemical_formula_sum '[Ba2 Y4 Se2]'
_cell_volume [260.8897]
_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  0.0000  0.5000  0.0000  1
  Y  Y1  4  0.2500  0.2500  0.0000  1
  Se  Se2  2  0.0000  0.0000  0.0000  1
]