data_[Ba4In2Se8]
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 [P2_1/m]
_cell_length_a [7.9274]
_cell_length_b [6.3338]
_cell_length_c [9.5757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6872]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2InSe4]
_chemical_formula_sum '[Ba4 In2 Se8]'
_cell_volume [458.0694]
_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  0.2298  0.2500  0.4391  1
  Ba  Ba1  2  0.2578  0.2500  0.9339  1
  In  In2  2  0.2355  0.7500  0.1842  1
  Se  Se3  4  0.4957  0.5199  0.7411  1
  Se  Se4  2  0.0717  0.7500  0.3797  1
  Se  Se5  2  0.0789  0.7500  0.9071  1
]