data_[Ba8In2Se10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I4]
_cell_length_a [10.4002]
_cell_length_b [10.4002]
_cell_length_c [6.6196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [Ba4InSe5]
_chemical_formula_sum '[Ba8 In2 Se10]'
_cell_volume [715.9969]
_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  8  0.1001  0.7013  0.4972  1.0
  In  In1  2  0.0000  0.0000  0.9661  1.0
  Se  Se2  8  0.0961  0.7089  0.9979  1.0
  Se  Se3  2  0.0000  0.0000  0.5435  1.0
]