data_[Ba16As4Se8]
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 [Cmcm]
_cell_length_a [4.6738]
_cell_length_b [15.3219]
_cell_length_c [15.6728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba4AsSe2]
_chemical_formula_sum '[Ba16 As4 Se8]'
_cell_volume [1122.3607]
_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  8  0.0000  0.2226  0.6271  1
  Ba  Ba1  4  0.0000  0.0399  0.2500  1
  Ba  Ba2  4  0.0000  0.5000  0.0000  1
  As  As3  4  0.0000  0.3862  0.2500  1
  Se  Se4  8  0.0000  0.1354  0.0611  1
]