data_[Ba4Zn4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zn  1.6500  1.3500  0.8800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3258]
_cell_length_b [4.2785]
_cell_length_c [15.5066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaZnSe2]
_chemical_formula_sum '[Ba4 Zn4 Se8]'
_cell_volume [486.0328]
_cell_formula_units_Z [4]
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  4  0.0491  0.7500  0.8432  1
  Zn  Zn1  4  0.1110  0.2500  0.5640  1
  Se  Se2  4  0.2216  0.7500  0.4800  1
  Se  Se3  4  0.2335  0.2500  0.7070  1
]