data_[Ba4As2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.9317]
_cell_length_b [7.1157]
_cell_length_c [9.6628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8889]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2AsSe4]
_chemical_formula_sum '[Ba4 As2 Se8]'
_cell_volume [445.2785]
_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  0.2342  0.2500  0.4305  1.0
  Ba  Ba1  2  0.2738  0.2500  0.9455  1.0
  As  As2  2  0.2808  0.7500  0.2006  1.0
  Se  Se3  4  0.4857  0.5111  0.7375  1.0
  Se  Se4  2  0.1260  0.7500  0.4008  1.0
  Se  Se5  2  0.1383  0.7500  0.9170  1.0
]