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 [8.1651]
_cell_length_b [9.2529]
_cell_length_c [8.2163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8803]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaInSe2]
_chemical_formula_sum '[Ba4 In4 Se8]'
_cell_volume [576.0310]
_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  0.2402  0.6294  0.4920  1
  In  In1  4  0.2927  0.1823  0.6373  1
  Se  Se2  4  0.0619  0.1913  0.8312  1
  Se  Se3  4  0.4638  0.5948  0.2317  1
]