data_[Ba4In4Se8]
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/c]
_cell_length_a [8.1308]
_cell_length_b [9.0504]
_cell_length_c [8.5220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4427]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaInSe2]
_chemical_formula_sum '[Ba4 In4 Se8]'
_cell_volume [583.7005]
_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  0.2390  0.6346  0.4893  1.0
  In  In1  4  0.2825  0.1771  0.6328  1.0
  Se  Se2  4  0.0666  0.1903  0.8323  1.0
  Se  Se3  4  0.4677  0.5981  0.2401  1.0
]